2-氨基-6-溴-4-氯苯酚 | 179314-60-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 2-氨基-6-溴-4-氯苯酚
• 英文名称: 2-amino-6-bromo-4-chlorophenol
• 英文别名: 6-amino-2-bromo-4-chloro-phenol
• CAS: 179314-60-4
• 化学式: C₆H₅BrClNO
• mdl: MFCD16682953
• 分子量: 222.469
• InChiKey: ISKCLWHHJKNMKI-UHFFFAOYSA-N

物化性质

• 熔点：
  83-87°C
• 沸点：
  282.5±40.0 °C(Predicted)
• 密度：
  1.880±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  46.2
• 氢给体数：
  2
• 氢受体数：
  2

安全信息

• WGK Germany：
  3
• 海关编码：
  2922299090

SDS

---

SECTION 1: Identification of the substance/mixture and of the company/undertaking
Product identifiers
Product name : 2-Amino-6-bromo-4-chlorophenol
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.
CAS-No. : 179314-60-4

---

SECTION 2: Hazards identification
Classification of the substance or mixture
Classification according to Regulation (EC) No 1272/2008
Acute toxicity, Oral (Category 4), H302
Skin irritation (Category 2), H315
Eye irritation (Category 2), H319
Specific target organ toxicity - single exposure (Category 3), H335
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
Xn Harmful R22, R36/37/38
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)
Harmful if swallowed.
Causes skin irritation.
Causes serious eye irritation.
May cause respiratory irritation.
Precautionary statement(s)
Avoid breathing dust.
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
Possible sensitizer.

---

SECTION 3: Composition/information on ingredients
Substances
Formula : C6H5BrClNO
Molecular Weight : 222,47 g/mol
CAS-No. : 179314-60-4
Hazardous ingredients according to Regulation (EC) No 1272/2008
Component Classification Concentration
2-Amino-6-bromo-4-chlorophenol
Acute Tox. 4; Skin Irrit. 2; Eye -
Irrit. 2; STOT SE 3; H302,
H315, H319, H335
Hazardous ingredients according to Directive 1999/45/EC
Component Classification Concentration
2-Amino-6-bromo-4-chlorophenol
Xn, R22 - R36/37/38 -
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
Carbon oxides, nitrogen oxides (NOx), Hydrogen chloride gas, Hydrogen bromide gas
Advice for firefighters
Wear self contained breathing apparatus for fire fighting 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. Evacuate personnel to safe areas. 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.
Recommended storage temperature: 2 - 8 °C
Handle and store under inert gas.
Specific end use(s)
A part 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 Melting point/range: 83 - 87 °C
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evapouration 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: 2,587
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
Other decomposition products - no data available
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
Prolonged or repeated exposure may cause allergic reactions in certain sensitive individuals. The
preceding data, or interpretation of data, was determined using Quantitative Structure Activity Relationship
(QSAR) modeling.
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
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
PBT/vPvB assessment not available as chemical safety assessment not required/not conducted
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: - 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

---

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
Eye Irrit. Eye irritation
Harmful if swallowed.
Causes skin irritation.
Causes serious eye irritation.
May cause respiratory irritation.
Skin Irrit. Skin irritation
Full text of R-phrases referred to under sections 2 and 3
Xn Harmful
R22 Harmful if swallowed.
R36/37/38 Irritating to eyes, respiratory system and skin.
Further information
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

---

SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  2-氨基-6-溴-4-氯苯酚 在 potassium phosphate 、 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 XPhos Pd G2 、 sodium carbonate 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 水 、 丙酮 为溶剂， 反应 2.0h， 生成 6-(5-amino-2-methylphenyl)-8-(3,6-dihydro-2H-pyran-4-yl)-2,2-dimethyl-2H-benzo[b][1,4]oxazin-3(4H)-one
  参考文献：
  名称：

  [EN] COMPOUNDS AND COMPOSITIONS AS RAF KINASE INHIBITORS
  [FR] COMPOSÉS ET COMPOSITIONS COMME INHIBITEURS DE PROTÉINES KINASES

  摘要：

  本发明提供了如下所述的化合物(I)和(II)，以及其盐，并且提供了这些化合物用于治疗与Raf激酶活性相关的疾病的治疗用途。该发明还提供了包含这些化合物的药物组合物，以及包含这些化合物和治疗协同剂的组合物。

  公开号：

  WO2016038582A1
• 作为产物：
  描述：

  4-氯-2-硝基苯酚 在 溴 、 铁粉 、 氯化铵 、 溶剂黄146 作用下， 以 乙醇 、 水 为溶剂， 反应 5.25h， 生成 2-氨基-6-溴-4-氯苯酚
  参考文献：
  名称：

  [EN] COMPOUNDS AND COMPOSITIONS AS RAF KINASE INHIBITORS
  [FR] COMPOSÉS ET COMPOSITIONS COMME INHIBITEURS DE PROTÉINES KINASES

  摘要：

  本发明提供了如下所述的化合物(I)和(II)，以及其盐，并且提供了这些化合物用于治疗与Raf激酶活性相关的疾病的治疗用途。该发明还提供了包含这些化合物的药物组合物，以及包含这些化合物和治疗协同剂的组合物。

  公开号：

  WO2016038582A1

文献信息

• NOVEL BENZODIOXANE AND BENZOXAZINE DERIVATIVES USEFUL AS CC CHEMOKINE RECEPTOR LIGANDS
  申请人：KHAMRAI Uttam

  公开号：US20100152160A1

  公开（公告）日：2010-06-17

  The present invention relates to benzodioxane and benzoxazine derivatives that act as ligands for CC chemokine receptors, such as CCR1. The invention also relates to methods of preparing the compounds, compositions containing the compounds, and to methods of treatment using the compounds.

  本发明涉及作为CC化学趋化因子受体（如CCR1）配体的苯二氧杂环己烷和苯并噁嗪衍生物。该发明还涉及制备这些化合物的方法、含有这些化合物的组合物，以及使用这些化合物进行治疗的方法。
• On the Fine-Tuning of the Excited-State Intramolecular Proton Transfer (ESIPT) Process in 2-(2′-Hydroxybenzofuran)benzazole (HBBX) Dyes
  作者：Elodie Heyer、Karima Benelhadj、Simon Budzák、Denis Jacquemin、Julien Massue、Gilles Ulrich

  DOI：10.1002/chem.201700299

  日期：2017.5.29

  first‐principles calculations of a large series of original 2‐(2′‐hydroxybenzofuran)benzazole (HBBX) dyes is described. The electronic substitution on the π‐conjugated core of the fluorophores and the nature of the heteroatom (O, S, N) was varied extensively to assess the necessary parameters to trigger a partial frustration of the excited‐state intramolecular proton transfer (ESIPT) process, which results

  在此，将对大量的原始2-（2'-羟基苯并呋喃）苯并唑（HBBX）染料的光学性质和第一性原理计算进行全面研究。荧光团的π共轭核上的电子取代和杂原子（O，S，N）的性质发生了广泛变化，以评估触发激发态分子内质子转移（ESIPT）过程的部分挫败的必要参数，这会导致两种互变异构体，即烯醇和酮（E *和K *）的发射。在溶液中和固态下研究的光学性质揭示了强烈的单一K *或双重E * / K *发射的外观。高度依赖电子替代（捐赠或接受），异质元素和封闭环境的功能。对这些参数的细微修改允许建立结构-属性关系，并通过第一原理计算成功地使之合理化。特别地，显示出E * / K *发射强度比与处于激发态的两个发射互变异构体的自由能直接相关。
• Benzoxazine derivatives and uses thereof
  申请人：Roche Palo Alto LLC

  公开号：US20030232825A1

  公开（公告）日：2003-12-18

  The present invention provides a compound of the formula: 1 a pharmaceutically acceptable salt or a prodrug thereof, where R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , R 9 , Y, Z 1 , m, n, and p are as defined herein. The present invention also provides compositions comprising, methods for using, and methods for preparing Compound of Formula I.

  本发明提供了一个公式的化合物：1a药学上可接受的盐或其前药，其中R1、R2、R3、R4、R5、R6、R7、R8、R9、Y、Z1、m、n和p如本文所定义。本发明还提供了包含该化合物的组合物、使用方法以及制备公式I化合物的方法。
• [EN] HETEROARYL INHIBITORS OF PDE4<br/>[FR] INHIBITEURS HÉTÉROARYLE DE LA PDE4
  申请人：TETRA DISCOVERY PARTNERS LLC

  公开号：WO2016049595A1

  公开（公告）日：2016-03-31

  The present invention relates to compounds and methods useful as inhibitors of phosphodiesterase 4 (PDE4) for the treatment or prevention of inflammatory diseases and other diseases involving elevated levels of cytokines and proinflammatory mediators, as well as methods of use as imaging agents for positron emission imaging (e.g., positron emission tomography (PET) imaging) used in the diagnosis and monitoring of diseases in a patient.

  本发明涉及化合物和方法，用作磷酸二酯酶4（PDE4）的抑制剂，用于治疗或预防炎症性疾病和其他涉及细胞因子和促炎介质水平升高的疾病，以及用作正电子发射成像（例如正电子发射断层扫描（PET）成像）的成像剂的方法，用于诊断和监测患者疾病。
• [EN] SUBSTITUTED BENZOXAZOLONE DERIVATIVES AS ACID CERAMIDASE INHIBITORS, AND THEIR USE AS MEDICAMENTS<br/>[FR] DÉRIVÉS DE BENZOXAZOLONE SUBSTITUÉS COMME INHIBITEURS DE LA CÉRAMIDASE ACIDE, ET LEUR UTILISATION COMME MÉDICAMENTS
  申请人：FOND ISTITUTO ITALIANO DI TECNOLOGIA

  公开号：WO2015173169A1

  公开（公告）日：2015-11-19

  The present invention relates to substituted benzoxazolone derivatives as acid ceramidase inhibitors, pharmaceutical compositions containing these inhibitors and methods of inhibiting acid ceramidase for the treatment of disorders in which modulation of the levels of ceramide is clinically relevant. The invention also provides substituted benzoxazolone derivatives for use in the treatment of cancer, inflammation, pain, inflammatory pain or pulmonary diseases.

  本发明涉及取代苯并噁唑酮衍生物作为酸酰胺酶抑制剂，含有这些抑制剂的药物组合物以及用于治疗调节酰胺水平在临床上相关的疾病的方法。该发明还提供了用于治疗癌症、炎症、疼痛、炎症性疼痛或肺部疾病的取代苯并噁唑酮衍生物。