2-氟-4-甲氧基苯硼酸 | 162101-31-7

• 物质功能分类: 化学试剂 - 有机试剂 - 硼酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: 2-氟-4-甲氧基苯硼酸
• 中文别名: 4-甲氧基-2-氟苯硼酸
• 英文名称: (2-fluoro-4-methoxyphenyl)boronic acid
• 英文别名: 2-fluoro-4-methoxybenzene boronic acid；2-Fluoro-4-methoxyphenylboronic acid
• CAS: 162101-31-7
• 化学式: C₇H₈BFO₃
• 分子量: 169.948
• InChiKey: ULUIXJDBPYBAHS-UHFFFAOYSA-N

物化性质

• 沸点：
  291.2±50.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)
• 溶解度：
  溶于甲醇
• 稳定性/保质期：
  避氧化物

计算性质

• 辛醇/水分配系数(LogP)：
  -0.49
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  49.7
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2931900090
• 危险类别：
  IRRITANT
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

---

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-Fluoro-4-Methoxyphenylboronic Acid
REACH No. : A registration number is not available for this substance as the substance
or its uses are exempted from registration, the annual tonnage does not
require a registration or the registration is envisaged for a later
registration deadline.
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

---

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
Eye irritation (Category 2), H319
For the full text of the H-Statements mentioned in this Section, see Section 16.
Classification according to EU Directives 67/548/EEC or 1999/45/EC
T Toxic R25
For the full text of the R-phrases mentioned in this Section, see Section 16.
Label elements
Labelling according Regulation (EC) No 1272/2008
Pictogram
Signal word Warning
Hazard statement(s)
H302 Harmful if swallowed.
H319 Causes serious eye irritation.
Precautionary statement(s)
P305 + P351 + P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove
contact lenses, if present and easy to do. Continue rinsing.
Supplemental Hazard none
Statements
Other hazards
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.

---

SECTION 3: Composition/information on ingredients
Substances
Molecular weight : 169,95 g/mol
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-Fluoro-4-Methoxyphenylboronic Acid
Acute Tox. 4; Eye Irrit. 2; <= 100 %
H302, H319
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-Fluoro-4-Methoxyphenylboronic Acid
Xn, R22 - R36 <= 100 %
For the full text of the H-Statements and R-Phrases mentioned in this Section, see Section 16

---

SECTION 4: First aid measures
Description of first aid measures
General advice
Consult a physician. Show this safety data sheet to the doctor in attendance.
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration. Consult a physician.
In case of skin contact
Wash off with soap and plenty of water. Consult a physician.
In case of eye contact
Rinse thoroughly with plenty of water for at least 15 minutes and consult a physician.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water. Consult a physician.
Most important symptoms and effects, both acute and delayed
The most important known symptoms and effects are described in the labelling (see section 2.2) and/or in
section 11
Indication of any immediate medical attention and special treatment needed
No data available

---

SECTION 5: Firefighting measures
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Nature of decomposition products not known.
Advice for firefighters
Wear self-contained breathing apparatus for firefighting if necessary.
Further information
No data available

---

SECTION 6: Accidental release measures
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure
adequate ventilation. Avoid breathing dust.
For personal protection see section 8.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Pick up and arrange disposal without creating dust. Sweep up and shovel. Keep in suitable, closed
containers for disposal.
Reference to other sections
For disposal see section 13.

---

SECTION 7: Handling and storage
Precautions for safe handling
Avoid contact with skin and eyes. Avoid formation of dust and aerosols.
Provide appropriate exhaust ventilation at places where dust is formed.
For precautions see section 2.2.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Storage class (TRGS 510): Non-combustible, acute toxic Cat.3 / toxic hazardous materials or hazardous
materials causing chronic effects
Specific end use(s)
Apart from the uses mentioned in section 1.2 no other specific uses are stipulated

---

SECTION 8: Exposure controls/personal protection
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and
at the end of workday.
Personal protective equipment
Eye/face protection
Safety glasses with side-shields conforming to EN166 Use equipment for eye protection tested
and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Complete suit protecting against chemicals, The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
For nuisance exposures use type P95 (US) or type P1 (EU EN 143) particle respirator.For higher
level protection use type OV/AG/P99 (US) or type ABEK-P2 (EU EN 143) respirator cartridges.
Use respirators and components tested and approved under appropriate government standards
such as NIOSH (US) or CEN (EU).
Control of environmental exposure
Do not let product enter drains.

---

SECTION 9: Physical and chemical properties
Information on basic physical and chemical properties
a) Appearance Form: solid
b) Odour No data available
c) Odour Threshold No data available
d) pH No data available
e) Melting point/freezing No data available
point
f) Initial boiling point and No data available
boiling range
g) Flash point No data available
h) Evaporation rate No data available
i) Flammability (solid, gas) No data available
j) Upper/lower No data available
flammability or
explosive limits
k) Vapour pressure No data available
l) Vapour density No data available
m) Relative density No data available
n) Water solubility No data available
o) Partition coefficient: n- No data available
octanol/water
p) Auto-ignition No data available
temperature
q) Decomposition No data available
temperature
r) Viscosity No data available
s) Explosive properties No data available
t) Oxidizing properties No data available
Other safety information
No data available

---

SECTION 10: Stability and reactivity
Reactivity
No data available
Chemical stability
Stable under recommended storage conditions.
Possibility of hazardous reactions
No data available
Conditions to avoid
No data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
In the event of fire: see section 5

---

SECTION 11: Toxicological information
Information on toxicological effects
Acute toxicity
No data available
Skin corrosion/irritation
No data available
Serious eye damage/eye irritation
No data available
Respiratory or skin sensitisation
No data available
Germ cell mutagenicity
No data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
No data available
Specific target organ toxicity - single exposure
No data available
Specific target organ toxicity - repeated exposure
No data available
Aspiration hazard
No data available
Additional Information
RTECS: Not available
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.

---

SECTION 12: Ecological information
Toxicity
No data available
Persistence and degradability
No data available
Bioaccumulative potential
No data available
Mobility in soil
No data available
Results of PBT and vPvB assessment
This substance/mixture contains no components considered to be either persistent, bioaccumulative and
toxic (PBT), or very persistent and very bioaccumulative (vPvB) at levels of 0.1% or higher.
Other adverse effects
No data available

---

SECTION 13: Disposal considerations
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Dissolve or mix the material
with a combustible solvent and burn in a chemical incinerator equipped with an afterburner and scrubber.
Contaminated packaging
Dispose of as unused product.

---

SECTION 14: Transport information
UN number
ADR/RID: 2811 IMDG: 2811 IATA: 2811
UN proper shipping name
ADR/RID: TOXIC SOLID, ORGANIC, N.O.S. (2-Fluoro-4-Methoxyphenylboronic Acid)
IMDG: TOXIC SOLID, ORGANIC, N.O.S. (2-Fluoro-4-Methoxyphenylboronic Acid)
IATA: Toxic solid, organic, n.o.s. (2-Fluoro-4-Methoxyphenylboronic Acid)
Transport hazard class(es)
ADR/RID: 6.1 IMDG: 6.1 IATA: 6.1
Packaging group
ADR/RID: III IMDG: III IATA: III
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
No data available

---

SECTION 15: Regulatory information
This safety datasheet complies with the requirements of Regulation (EC) No. 1907/2006.
Safety, health and environmental regulations/legislation specific for the substance or mixture
No data available
Chemical Safety Assessment
For this product a chemical safety assessment was not carried out

---

SECTION 16: Other information
Full text of H-Statements referred to under sections 2 and 3.
Acute Tox. Acute toxicity
Eye Irrit. Eye irritation
H302 Harmful if swallowed.
H319 Causes serious eye irritation.
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
R25 Toxic if swallowed.
R36 Irritating to eyes.
Further information
Copyright 2014 Co. LLC. License granted to make unlimited paper copies for internal use
only.
The above information is believed to be correct but does not purport to be all inclusive and shall be
used only as a guide. The information in this document is based on the present state of our knowledge
and is applicable to the product with regard to appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Corporation and its Affiliates shall not be held
liable for any damage resulting from handling or from contact with the above product. See
and/or the reverse side of invoice or packing slip for additional terms and conditions of sale.

制备方法与用途

2-氟-4-甲氧基苯硼酸是一种有机硼化合物，其结构特征为连接在被氟原子和甲氧基取代的苯环上的硼酸官能团。该化合物通常用于有机合成中的交叉偶联反应，如Suzuki-Miyaura反应，以形成碳-碳键。此外，它还常作为多种药物和农用化学品合成的重要构建块。

反应信息

• 作为反应物：
  描述：

  2-氟-4-甲氧基苯硼酸 在 二(三叔丁基膦)钯 potassium fluoride 、 叔丁基锂 、 吡啶盐酸盐 、 potassium carbonate 、 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 、 氯仿 、 N,N-二甲基甲酰胺 为溶剂， -78.0~215.0 ℃ 、689.49 kPa 条件下， 反应 52.66h， 生成 13-methyl-2-(trifluoromethylsulfonyloxy)chromeno[4,3,2-gh]phenanthridin-13-ium trifluoromethanesulfonate
  参考文献：
  名称：

  [EN] FUSED PENTACYCLIC ANTI - PROLIFERATIVE COMPOUNDS
  [FR] COMPOSÉS PENTACYCLIQUES FUSIONNÉS ANTI-PROLIFÉRATIFS

  摘要：

  本发明涉及式(I)的新化合物，其中X、Q、R1、R2、R3、R4、R5、R6、R7、R8、R21、R22和R23如本文所定义。式(I)的化合物是端粒酶酶功能的抑制剂，因此对于治疗细胞增殖紊乱，如癌症，是有用的。

  公开号：

  WO2012175991A1
• 作为产物：
  描述：

  硼酸三甲酯 、 4-溴-3-氟苯甲醚 在 正丁基锂 作用下， 以 四氢呋喃 为溶剂， 以43%的产率得到2-氟-4-甲氧基苯硼酸
  参考文献：
  名称：

  快速紧密的硼酸盐形成，实现点击生物正交共轭

  摘要：

  新的点击生物正交反应系统设计成使快速连接（ķ ON ≈340 米-1 小号-1）一个刚性的环状二醇（nopoldiol）和仔细优化硼酸伙伴的缀合衍生物，2-甲基-5-羧甲基苯基硼酸。使用NMR和荧光光谱研究，发现对应于硼酸酯在水中低微摩尔浓度分钟内可逆地形成，从而提供亚微摩尔的平衡常数（ķ当量≈10 5 -10 6 米-1）。用模型蛋白硫氧还蛋白和白蛋白证明了在生理条件下的有效蛋白结合，并通过质谱和凝胶电泳进行了表征。

  DOI：

  10.1002/anie.201510321
• 作为试剂：
  描述：

  (R)-ethyl 4-bromo-2-methyl-2-(methylsulfonyl)butanoate 、 5-溴-4-氟 (1H)吲唑 在 trans-N,N'-dimethyl-1,2-cyclohexyldiamine 、 sodium hydride 、 sodium iodide 、 2-氟-4-甲氧基苯硼酸 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 4.33h， 生成 (R)-ethyl 4-(4-fluoro-5-iodo-2H-indazol-2-yl)-2-methyl-2-(methylsulfonyl)butanoate
  参考文献：
  名称：

  [EN] ANTIBACTERIAL 2H-INDAZOLE DERIVATIVES
  [FR] DÉRIVÉS DE 2H-INDAZOLE ANTIBACTÉRIENS

  摘要：

  该发明涉及公式（I）的抗菌化合物，其中R1为H或卤素；R2为炔氧基或基团M；R3为H或卤素；M是(A、B、C、D)中的一种基团，其中A为键，CH2 CH2，CH=CH或C≡C，且R1A、R2A、R3A、R1B和R1C如权利要求1所定义；以及其盐。

  公开号：

  WO2015036964A1

文献信息

• CYCLIC ETHER PYRAZOL-4-YL-HETEROCYCLYL-CARBOXAMIDE COMPOUNDS AND METHODS OF USE
  申请人：Genentech, Inc.

  公开号：US20140088117A1

  公开（公告）日：2014-03-27

  Cyclic ether pyrazol-4-yl-heterocyclyl-carboxamide compounds of Formula I, including stereoisomers, geometric isomers, tautomers, and pharmaceutically acceptable salts thereof, wherein R 2 is a cyclic ether and X is thiazolyl, pyrazinyl, pyridinyl, or pyrimidinyl, are useful for inhibiting Pim kinase, and for treating disorders such as cancer mediated by Pim kinase. Methods of using compounds of Formula I for in vitro, in situ, and in vivo diagnosis, prevention or treatment of such disorders in mammalian cells, or associated pathological conditions, are disclosed.

  公式I的环醚吡唑-4-基-杂环基-羧酰胺化合物，包括立体异构体、几何异构体、互变异构体和其药学上可接受的盐，其中R2为环醚，X为噻唑基、吡啶基、吡啶基或嘧啶基，可用于抑制Pim激酶，并用于治疗由Pim激酶介导的癌症等疾病。公开了使用公式I化合物进行体外、体内和体内诊断、预防或治疗哺乳动物细胞中的这类疾病或相关病理条件的方法。
• [EN] PIPERIDINES OR PIPERIDONES SUBSTITUTED WITH UREA AND PHENYL<br/>[FR] PIPÉRIDINES OU PIPÉRIDONES SUBSTITUÉES PAR DE L'URÉE ET DU PHÉNYLE
  申请人：GRUENENTHAL GMBH

  公开号：WO2019170904A1

  公开（公告）日：2019-09-12

  The present invention relates to a compound according to general formula (I) which acts as a modulator of FPR2 and can be used in the treatment and/or prophylaxis of disorders which are at least partially mediated by FPR2.

  本发明涉及一种符合一般式（I）的化合物，该化合物作为FPR2的调节剂，并可用于治疗和/或预防至少部分由FPR2介导的疾病。
• [EN] BIARYL KINASE INHIBITORS<br/>[FR] INHIBITEURS BIARYLES DE KINASES
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2017059080A1

  公开（公告）日：2017-04-06

  The present disclosure is directed to biaryl compounds of formula (I) which can inhibit AAKl (adaptor associated kinase 1), compositions comprising such compounds and their use for treating e.g. pain, Alzheimer's disease, Parkinson's disease and schizophrenia.

  本公开涉及公式（I）的联苯化合物，可以抑制AAK1（适配器相关激酶1），包括这种化合物的组合物以及它们用于治疗疼痛、阿尔茨海默病、帕金森病和精神分裂症等的用途。
• [EN] QUINOLINE CARBOXAMIDE AND QUINOLINE CARBONITRILE DERIVATIVES AS mGluR2-NEGATIVE ALLOSTERIC MODULATORS, COMPOSITIONS, AND THEIR USE<br/>[FR] DÉRIVÉS QUINOLÉINE CARBOXAMIDES ET QUINOLÉINE CARBONITRILES EN TANT QUE MODULATEURS ALLOSTÉRIQUES NÉGATIFS DE MGLUR2, COMPOSITIONS ET LEUR UTILISATION
  申请人：MERCK SHARP & DOHME

  公开号：WO2013066736A1

  公开（公告）日：2013-05-10

  The present invention provides quinoline carboxamide and quinoline carbonitrile compounds of formula (I) wherein ring A, RQ, -L-, R1, n, R2, and R3 are as defined herein. The compounds of the invention are useful as non-competitive mGluR2 antagonists, or mGluR2 negative allosteric modulators (NAMs), and in methods of treating a patient (preferably a human) for diseases or disorders in which the mGluR2-NAM receptor is involved, such as Alzheimer's disease, cognitive impairment, schizophrenia and other mood disorders, pain disorders and sleep disorders, by administering to the patient a therapeutically effective amount of a compound of the invention, or a pharmaceutically acceptable salt thereof. The invention is also directed to pharmaceutical compositions comprising a compound of the invention, or a pharmaceutically acceptable salt thereof, (optionally in combination with one or more additional active ingredients), and a pharmaceutically acceptable carrier, and the use of the compounds and pharmaceutical compositions of the invention in the treatment of such diseases.

  本发明提供了式(I)喹啉甲酰胺和喹啉腈化合物，其中环A，RQ，-L-，R1，n，R2和R3的定义如本文所述。本发明的化合物可用作非竞争性mGluR2拮抗剂或mGluR2负变构调节剂(NAMs)，并且用于治疗患者(最好是人类)的疾病或失调的方法，其中涉及mGluR2-NAM受体，如阿尔茨海默病，认知障碍，精神分裂症和其他情绪障碍，疼痛障碍和睡眠障碍，通过向患者投给治疗有效量的本发明化合物或其药用可接受的盐。本发明还涉及包含本发明化合物或其药用可接受的盐(可选地与一个或多个其他活性成分组合)和药用可接受载体的药物组合物，以及使用本发明的化合物和药物组合物治疗这些疾病。
• [EN] 1,4-DISUBSTITUTED PYRIDAZINE ANALOGS AND METHODS FOR TREATING SMN-DEFICIENCY-RELATED CONDITIONS<br/>[FR] ANALOGUES DE PYRIDAZINE 1,4-DISUBSTITUÉE ET PROCÉDÉS DE TRAITEMENT DE TROUBLES LIÉS À UNE DÉFICIENCE EN SMN
  申请人：NOVARTIS AG

  公开号：WO2014028459A1

  公开（公告）日：2014-02-20

  The present invention provides a compound of formula (I) or a pharmaceutically acceptable salt thereof; a method for manufacturing the compounds of the invention, and its therapeutic uses. The present invention further provides a combination of pharmacologically active agents and a pharmaceutical composition.

  本发明提供了一种公式(I)的化合物或其药用可接受的盐；一种制造本发明化合物的方法及其治疗用途。本发明进一步提供了一种药物活性剂的组合物和一种药物组合物。