5-氟-3-甲基水杨醛 | 704884-74-2

• 物质功能分类: 医药中间体 - 原料药中间体
• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 5-氟-3-甲基水杨醛
• 英文名称: 5-fluoro-2-hydroxy-3-methylbenzaldehyde
• CAS: 704884-74-2
• 化学式: C₈H₇FO₂
• 分子量: 154.141
• InChiKey: FDUNAMXDKSETQT-UHFFFAOYSA-N

物化性质

• 熔点：
  44-49 °C (lit.)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• WGK Germany：
  3
• 危险品标志：
  Xi
• 安全说明：
  S26,S36/37/39
• 危险类别码：
  R37/38,R41,R43
• 海关编码：
  2913000090
• 包装等级：
  III
• 危险类别：
  8
• 危险性防范说明：
  P280,P302+P352,P305+P351+P338+P310
• 危险品运输编号：
  1759
• 危险性描述：
  H315,H317,H318,H335
• 储存条件：
  室温

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : 5-Fluoro-3-methylsalicylaldehyde
CAS-No. : 704884-74-2
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008 [EU-GHS/CLP]
Skin irritation (Category 2)
Serious eye damage (Category 1)
Skin sensitization (Category 1)
Specific target organ toxicity - single exposure (Category 3)
Classification according to EU Directives 67/548/EEC or 1999/45/EC
Irritating to respiratory system and skin. Risk of serious damage to eyes. May cause sensitization by skin
contact.
Label elements
Labelling according Regulation (EC) No 1272/2008 [CLP]
Pictogram
Signal word Danger
Hazard statement(s)
H315 Causes skin irritation.
H317 May cause an allergic skin reaction.
H318 Causes serious eye damage.
H335 May cause respiratory irritation.
Precautionary statement(s)
P261 Avoid breathing dust.
P280 Wear protective gloves/ eye protection/ face protection.
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
According to European Directive 67/548/EEC as amended.
Hazard symbol(s)
R-phrase(s)
R37/38 Irritating to respiratory system and skin.
R41 Risk of serious damage to eyes.
R43 May cause sensitization by skin contact.
S-phrase(s)
S26 In case of contact with eyes, rinse immediately with plenty of water and
seek medical advice.
S36/37/39 Wear suitable protective clothing, gloves and eye/face protection.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Synonyms : 5-Fluoro-2-hydroxy-3-methylbenzaldehyde
Formula : C8H7FO2
Molecular Weight : 154,14 g/mol
Component Concentration
5-Fluoro-3-methylsalicylaldehyde
CAS-No. 704884-74-2 -

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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
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Indication of any immediate medical attention and special treatment needed
no data available

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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
Carbon oxides, Hydrogen fluoride
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Use personal protective equipment. Avoid dust formation. Avoid breathing vapors, mist or gas. Ensure
adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust.
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.

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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.Normal measures for preventive fire
protection.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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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
Face shield and safety glasses 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
Where risk assessment shows air-purifying respirators are appropriate use a full-face particle
respirator type N100 (US) or type P3 (EN 143) respirator cartridges as a backup to engineering
controls. If the respirator is the sole means of protection, use a full-face supplied air respirator. Use
respirators and components tested and approved under appropriate government standards such
as NIOSH (US) or CEN (EU).

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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 Melting point/range: 44 - 49 °C - lit.
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- log Pow: 1,741
octanol/water
p) Autoignition 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

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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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 sensitization
May cause sensitization by skin contact.
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
Inhalation - May cause respiratory irritation.
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation May be harmful if inhaled. Causes respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. Causes skin irritation.
Eyes Causes eye burns.
Signs and Symptoms of Exposure
To the best of our knowledge, the chemical, physical, and toxicological properties have not been
thoroughly investigated.
Additional Information
RTECS: Not available

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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
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company. Contact a licensed
professional waste disposal service to dispose of this material. 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.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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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
no data available

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Section 16. OTHER INFORMATION
Further information
Copyright 2012 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.

反应信息

• 作为反应物：
  描述：

  5-氟-3-甲基水杨醛 在 bis-triphenylphosphine-palladium(II) chloride 、 sodium chlorite 、 copper(l) iodide 、 sodium dihydrogenphosphate dihydrate 、 lithium hydroxide monohydrate 、 硫酸 、 氨基磺酸 、 氨 、 水 、 silver nitrate 、 三乙胺 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 甲醇 、 二氯甲烷 、 水 、 丙酮 、 乙腈 为溶剂， 反应 90.5h， 生成 7-fluoro-3-(3-hydroxypropyl)-5-methylisoquinolin-1(2H)-one
  参考文献：
  名称：

  ISOQUINOLINONE DERIVATIVE, PREPARATION METHOD THEREFOR, AND PHARMACEUTICAL COMPOSITION, COMPRISING SAME AS ACTIVE INGREDIENT, FOR PREVENTION OR TREATMENT OF POLY(ADP-RIBOSE)POLYMERASE-1 (PARP-1)-ASSOCIATED DISEASE

  摘要：

  本发明涉及异喹啉酮衍生物、其制备方法以及用于预防或治疗与聚(ADP-核糖)聚合酶-1(PARP-1)有关的疾病的药物组合物，其中该异喹啉酮衍生物在纳摩尔单位浓度下表现出优异的PARP-1抑制作用，并在眼科疾病或障碍，特别是视网膜疾病方面表现出优异的细胞保护作用（凋亡抑制作用），因此可以有效地用作预防或治疗PARP-1相关疾病（例如眼科疾病或障碍）的药物组合物的活性成分。

  公开号：

  EP4053106A1
• 作为产物：
  描述：

  2-(2,6-Dimethylphenyl)propanedinitrile 在 四氯化碳 、 三苯基膦 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 2.17h， 生成 5-氟-3-甲基水杨醛
  参考文献：
  名称：

  Alpha-isocyanocarboxylate solid support templates, method of preparation and for using the same

  摘要：

  一种用于在反应介质中生产杂环支架的固相反应模板，该固相组分包括与固体基质连接的α-异氰酸酯核心化合物，该模板的公式为：1。公开了使用该模板生产杂环支架的方法。

  公开号：

  US20040127719A1

文献信息

• [EN] TREATMENT OR PROPHYLAXIS OF PROLIFERATIVE CONDITIONS<br/>[FR] TRAITEMENT OU PROPHYLAXIE D'ÉTATS PROLIFÉRATIFS
  申请人：UNIV DUNDEE

  公开号：WO2010125350A1

  公开（公告）日：2010-11-04

  The invention relates to novel compounds for use in the treatment or prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express cytochrome P450 1B1 (CYP1B1) and allelic variants thereof. The invention also provides pharmaceutical compositions comprising one or more such compounds for use in medical therapy, for example in the treatment of prophylaxis of cancers or other proliferative conditions, as well as methods for treating cancers or other conditions in human or non-human animal patients. The invention also provides methods for identifying novel compounds for use in the treatment of prophylaxis of cancers and other proliferative conditions that are for example characterized by cells that express CYP1 B1 and allelic variants thereof. The invention also provides a method for determining the efficacy of a compound of the invention in treating cancer.

  该发明涉及用于治疗或预防癌症和其他增殖性疾病的新化合物，例如这些疾病的特征是细胞表达细胞色素P450 1B1（CYP1B1）及其等位基因变体。该发明还提供包含一种或多种此类化合物的药物组合物，用于医学治疗，例如用于治疗或预防癌症或其他增殖性疾病，以及用于治疗人类或非人类动物患者的癌症或其他疾病的方法。该发明还提供用于识别用于治疗或预防癌症和其他增殖性疾病的新化合物的方法，例如这些疾病的特征是细胞表达CYP1B1及其等位基因变体。该发明还提供一种用于确定该发明中化合物治疗癌症的疗效的方法。
• [EN] BROMODOMAIN INHIBITORS<br/>[FR] INHIBITEURS DE BROMODOMAINE
  申请人：ABBVIE INC

  公开号：WO2017177955A1

  公开（公告）日：2017-10-19

  The present invention provides for compounds of formula (I) wherein R1, R2, R3, R4, R6, X1, and X2 have any of the values defined in the specification, and pharmaceutically acceptable salts thereof, that are useful as agents in the treatment of diseases and conditions, including inflammatory diseases, cancer, and AIDS. Also provided are pharmaceutical compositions comprising compounds of formula (I).

  本发明提供了一种具有以下结构的化合物（I），其中R1、R2、R3、R4、R6、X1和X2具有规范中定义的任何值，以及其药学上可接受的盐，这些化合物在治疗疾病和病症中是有用的，包括炎症性疾病、癌症和艾滋病。还提供了包含化合物（I）的药物组合物。
• [EN] BENZOFURANE AND BENZOTHIOPHENE DERIVATIVES AS PGE2 RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS DE BENZOFURANE ET DE BENZOTHIOPHÈNE UTILISÉS EN TANT QUE MODULATEURS DU RÉCEPTEUR PGE2
  申请人：IDORSIA PHARMACEUTICALS LTD

  公开号：WO2018210987A1

  公开（公告）日：2018-11-22

  The present invention relates to benzofurane and benzothiophene derivatives of formula (I) Formula (I) wherein (R1)n, R2, R3, R4a, R4b, R5a, R5b and Ar1 are as described in the description and their use in the treatment of cancer by modulating an immune response comprising a reactivation of the immune system in the tumor. The invention further relates to novel benzofurane and benzothiophene derivatives of formula (II) and their use as pharmaceuticals, to their preparation, to pharmaceutically acceptable salts thereof, and to their use as pharmaceuticals, to pharmaceutical compositions containing one or more compounds of formula (I), and especially to their use as modulators of the prostaglandin 2 receptors EP2 and/or EP4.

  本发明涉及公式(I)的苯并呋喃和苯并噻吩衍生物，其中(R1)n，R2，R3，R4a，R4b，R5a，R5b和Ar1如描述中所述，并且它们在通过调节免疫应答包括在肿瘤中重新激活免疫系统的治疗中的用途。该发明还涉及公式(II)的新型苯并呋喃和苯并噻吩衍生物及其作为药物的用途，其制备，其药学上可接受的盐，以及其作为药物的用途，含有一个或多个公式(I)化合物的药物组合物，特别是它们作为前列腺素2受体EP2和/或EP4的调节剂的用途。
• Catalytic asymmetric bromochlorination of aromatic allylic alcohols promoted by multifunctional Schiff base ligands
  作者：Wei-Sheng Huang、Li Chen、Zhan-Jiang Zheng、Ke-Fang Yang、Zheng Xu、Yu-Ming Cui、Li-Wen Xu

  DOI：10.1039/c6ob01306f

  日期：——

  The aromatic bromochloroalcohols with two bromide/chloride-linked carbon-stereogenic centers were obtained in moderate to excellent regio- and enantioselectivities as well as good yields and chemoselectivities in the catalytic asymmetric bromochlorination of allylic alcohols.

  直接给您结果： 在烯丙醇的催化不对称溴氯化反应中，获得了具有两个溴/氯连接的碳立体异构中心的芳香溴氯醇，其立体选择性从中等到优异，产率和化学选择性也很好。
• Fluorhaltige Benzaldehyde
  申请人：Bayer Chemicals AG

  公开号：EP1428814A1

  公开（公告）日：2004-06-16

  Die vorliegende Erfindung betrifft fluorhaltige Benzaldehyde, ein Verfahren zu deren Herstellung sowie die Anwendung der fluorhaltigen Benzaldehyde zur Herstellung von Wirkstoffen insbesondere in Arzneimitteln und Agrochemikalien.

  这项发明涉及含氟苯甲醛，其制备方法以及含氟苯甲醛在特别是药物和农药中制备药物的应用。