4-溴-2-氯-6-甲基苯酚 | 7530-27-0

• 物质功能分类: 有机原料 - 醇、酚、酚醇类化合物及衍生物 - 酚及其卤化、磺化、硝化或亚硝化衍生物
• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 中文名称: 4-溴-2-氯-6-甲基苯酚
• 中文别名: 2-甲基-4-溴-6-氯苯酚；2-氯-4-溴-6-甲基苯酚
• 英文名称: 4-bromo-2-chloro-6-methyl-phenol
• 英文别名: 2-chloro-4-bromo-6-methylphenol；4-Bromo-2-chloro-6-methylphenol
• CAS: 7530-27-0
• 化学式: C₇H₆BrClO
• mdl: MFCD00002167
• 分子量: 221.481
• InChiKey: IDDUDPYBPXKGCP-UHFFFAOYSA-N

物化性质

• 熔点：
  45 °C
• 沸点：
  254.0±35.0 °C(Predicted)
• 密度：
  1.674±0.06 g/cm3(Predicted)
• 闪点：
  110°C

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.142
• 拓扑面积：
  20.2
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 危险品标志：
  Xi
• 安全说明：
  S26,S37/39
• 危险类别码：
  R36/37/38
• 海关编码：
  2908199090
• 危险性防范说明：
  P261,P305+P351+P338
• 危险性描述：
  H315,H319,H335

SDS

Name:	4-Bromo-2-chloro-6-methylphenol 97% Material Safety Data Sheet
Synonym:	4-Bromo-6-chloro-o-creso
CAS:	7530-27-0

Section 1 - Chemical Product MSDS Name:4-Bromo-2-chloro-6-methylphenol 97% Material Safety Data Sheet
Synonym:4-Bromo-6-chloro-o-creso

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Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS

CAS#	Chemical Name	content	EINECS#
7530-27-0	4-Bromo-2-chloro-6-methylphenol	97%	231-394-4

Hazard Symbols: XI
Risk Phrases: 36/37/38

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Section 3 - HAZARDS IDENTIFICATION
EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.
Potential Health Effects
Eye:
Causes eye irritation.
Skin:
Causes skin irritation. May be harmful if absorbed through the skin.
Ingestion:
May cause irritation of the digestive tract. May be harmful if swallowed.
Inhalation:
Causes respiratory tract irritation. May be harmful if inhaled.
Chronic:
Not available.

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Section 4 - FIRST AID MEASURES
Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Immediately flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes.
Ingestion:
Get medical aid. Wash mouth out with water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

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Section 5 - FIRE FIGHTING MEASURES
General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam.

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Section 6 - ACCIDENTAL RELEASE MEASURES
General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container.

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Section 7 - HANDLING and STORAGE
Handling:
Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage:
Store in a cool, dry place. Store in a tightly closed container.

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Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
Engineering Controls:
Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 7530-27-0: Personal Protective Equipment Eyes: Not available.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

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Section 9 - PHYSICAL AND CHEMICAL PROPERTIES

Physical State: Solid
Color: off-white - light cream
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 45 - 47 deg C
Autoignition Temperature: Not available.
Flash Point: > 110 deg C (> 230.00 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C7H6BrClO
Molecular Weight: 221

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Section 10 - STABILITY AND REACTIVITY
Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Bases, oxidizing agents, acid chlorides.
Hazardous Decomposition Products:
Hydrogen chloride, chlorine, carbon monoxide, carbon dioxide, hydrogen bromide, bromine.
Hazardous Polymerization: Has not been reported

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Section 11 - TOXICOLOGICAL INFORMATION
RTECS#:
CAS# 7530-27-0 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
4-Bromo-2-chloro-6-methylphenol - Not listed by ACGIH, IARC, or NTP.

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Section 12 - ECOLOGICAL INFORMATION

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Section 13 - DISPOSAL CONSIDERATIONS
Dispose of in a manner consistent with federal, state, and local regulations.

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Section 14 - TRANSPORT INFORMATION

IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

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Section 15 - REGULATORY INFORMATION

European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: XI
Risk Phrases:
R 36/37/38 Irritating to eyes, respiratory system
and skin.
Safety Phrases:
S 26 In case of contact with eyes, rinse immediately
with plenty of water and seek medical advice.
S 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 7530-27-0: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 7530-27-0 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 7530-27-0 is not listed on the TSCA inventory.
It is for research and development use only.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  4-溴-2-氯-6-甲基苯酚 在 亚硫酸 、 铬酸 、 溶剂黄146 作用下， 生成 2-氯-6-甲基氢醌
  参考文献：
  名称：

  Claus; Jackson, Journal fur praktische Chemie (Leipzig 1954), 1888, vol. <2> 38, p. 328

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氯-6-甲酚 在 N-溴代丁二酰亚胺(NBS) 作用下， 以 溶剂黄146 为溶剂， 生成 4-溴-2-氯-6-甲基苯酚
  参考文献：
  名称：

  雌激素依赖性疾病的治疗：设计，合成和分析具有亚纳摩尔级IC50的选择性17β-HSD1抑制剂，以进行原理验证研究。

  摘要：

  当前用于雌激素依赖性疾病子宫内膜异位症的内分泌治疗剂通常会引起相当大的副作用，因为它们通过全身性地降低雌激素作用而起作用。最近的方法利用了以下事实：血浆中富含的雌激素雌激素（E1）在靶细胞中被17β-羟类固醇脱氢酶1型（17β-HSD1）激活为高雌激素雌二醇（E2）。 。17β-HSD1在子宫内膜异位症中过表达，因此是治疗该疾病的有希望的靶标，并有望减少与靶标相关的副作用。我们最近描述的具有磺酰胺部分的双环取代的羟基苯基亚甲酮类的强抑制剂在17β-HSD1的生理对手——17βHSD2上具有高分子量和低选择性。我们描述了导致（5-（3,5-二氯-4-甲氧基苯基）噻吩-2-基）（2,6-二氟-3-羟苯基）甲酮20的发现的结构优化，它显示了亚纳摩尔级对17β-HSD1的IC50以及对2型酶，雌激素受体α和β以及一系列肝CYP酶的高选择性。该化合物在AMES II分析中既未显示出细胞毒性，也未显示

  DOI：

  10.1016/j.ejmech.2016.11.004

文献信息

• Dihalopropene compounds, insecticidal/acaricidal agents containing same,
  申请人：Sumitomo Chemical Company, Limited

  公开号：US05872137A1

  公开（公告）日：1999-02-16

  The dihalopropene compounds of the general formula \x9bI! have excellent insecticidal/acaricidal activity, so that they are satisfactorily effective for the control of noxious insects, mites and ticks.

  通用公式\x9bI!的二卤代丙烯化合物具有出色的杀虫/杀螨活性，因此它们对有害昆虫、螨和蜱的控制效果令人满意。
• [EN] NEW THIENOPYRIMIDINE DERIVATIVES, A PROCESS FOR THEIR PREPARATION AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM<br/>[FR] NOUVEAUX DÉRIVÉS DE THIÉNOPYRIMIDINE, PROCÉDÉ POUR LEUR PRÉPARATION ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT
  申请人：SERVIER LAB

  公开号：WO2015097123A1

  公开（公告）日：2015-07-02

  Compounds of formula (I): wherein R1, R2, R3, R4, R5, R6, R7, R12, X, A and n are as defined in the description.

  式（I）的化合物：其中R1、R2、R3、R4、R5、R6、R7、R12、X、A和n的定义如描述中所述。
• 吡啶类N-氧化衍生物及其制备方法和应用
  申请人：上海翰森生物医药科技有限公司

  公开号：CN110041253B

  公开（公告）日：2022-03-29

  本发明涉及吡啶类N‑氧化衍生物及其制备方法和应用。特别地，本发明涉及通式(I)所示的化合物、其制备方法及含有该化合物的药物组合物，及其作为BRD4抑制剂在治疗癌症、炎症、慢性肝病、糖尿病、心血管疾病和AIDS等相关疾病的用途，其中通式(I)中的各取代基与说明书中的定义相同。
• A Dearomatization/Debromination Strategy for the [4+1] Spiroannulation of Bromophenols with α,β‐Unsaturated Imines
  作者：Yicong Ge、Cheng Qin、Lu Bai、Jiamao Hao、Jingjing Liu、Xinjun Luan

  DOI：10.1002/anie.202008130

  日期：2020.10.19

  A novel [4+1] spiroannulation of o‐ & p‐bromophenols with α,β‐unsaturated imines has been developed for the direct synthesis of a new family of azaspirocyclic molecules. Notably, several other halophenols (X=Cl, I) were also applicable for this transformation. Moreover, a catalytic asymmetric version of the reaction was realized with 1‐bromo‐2‐naphthols by using a chiral ScIII/Py‐Box catalyst. Mechanistic

  已经开发了一种新颖的[4 + 1]邻和对溴苯酚与α，β-不饱和亚胺螺环合成的方法，用于直接合成新的氮杂螺环分子家族。值得注意的是，其他几种卤代酚（X = Cl，I）也适用于该转化。此外，通过使用手性Sc III / Py-Box催化剂，使用1-溴-2-萘酚实现了反应的催化不对称形式。机理研究表明，该多米诺反应是通过苯酚衍生物在其卤代位置的亲电触发的脱芳香化作用进行的，然后通过基于自由基的S RN 1机理用N-亲核试剂进行卤素置换。
• [EN] PYRIMIDONE DERIVATIVES AS SELECTIVE CYTOTOXIC AGENTS AGAINST HIV INFECTED CELLS<br/>[FR] DÉRIVÉS DE PYRIMIDONE EN TANT QU'AGENTS CYTOTOXIQUES SÉLECTIFS CONTRE DES CELLULES INFECTÉES PAR LE VIH
  申请人：MERCK SHARP & DOHME

  公开号：WO2020131597A1

  公开（公告）日：2020-06-25

  The present disclosure is directed to pyrimidone derivatives of Formula I and their use for selectively killing HIV infected GAG-POL expressing cells without concomitant cytotoxicity to HIV nave cells, and for the treatment or prophylaxis of infection by HIV, or for the treatment, prophylaxis or delay in the onset or progression of AIDS or AIDS Related Complex (ARC).

  本公开涉及式I的嘧啶酮衍生物及其用于选择性杀灭HIV感染的GAG-POL表达细胞而不对HIV天然细胞产生细胞毒性，并用于治疗或预防HIV感染，或用于治疗、预防或延缓艾滋病或艾滋病相关综合症（ARC）的发病或进展。

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