4-氨基-2,6-二溴苯酚

4-氨基-2,6-二溴苯酚 基本信息
CAS号 609-21-2 分子式 C6H5Br2NO
分子量 266.91800 精确质量 　264.87400
PSA 　46.25000 LogP 　3.08060
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
609-21-2
3D弹球模型：
立即前往扯扯看
分子式：
C6H5Br2NO
分子量：
266.91800
中文名称：
4-氨基-2,6-二溴苯酚
英文名称：
4-AMINO-2,6-DIBROMOPHENOL
中文别名：
4-氨基-2,6-二溴苯酚;
ethyl 2-chloro-3-oxobutanoate;
ethyl (2S)-2-chloro-3-oxobutanoate;
ethyl (2R)-2-chloro-3-oxobutanoate;
Ethyl-2-chloroacetoacetate;
ethy 2-chloroacetoacetate;
Ethyl 2-chloroacetoacetate;
Ethyl 2-methylacetoacetate;
2-BROMOISOVALERIANIC Bromoisovalerianic acid ethyl ester;
ethyl (2R)-2-bromo-3-methylbutanoate;
ethyl (2S)-2-bromo-3-methylbutanoate;
Ethyl 2-Bromo Isovalerate;
Ethyl-2-bromoisovalerate;
Ethyl 2-bromoisovalerate;
DIETHYL METHYLMALONATE 99% (GC);
Diethylmethylmalonate,99%;
Diethyl methylpropanedioate;
Diethyl methylmalonate;
2-METHYLRESORCINOL;
Methyl 2-methoxybenzoate;
METHYL-ORTHO-METHOXYBENZOATE;
1,1-dinitroethane;
Methyl-o-methoxy benzoate;
6-methoxy-6-methyl-cyclohexa-2,4-diene-1-carboxylate;
methyl o-anisate
英文别名：
4-AMINO-2,6-DIBROMOPHENOL;
2,6-Dibromo-4-aminophenol;
4-amino-2,6-dibromo-phenol;
3,5-Dibromo-4-hydroxyaniline;
4-hydroxy-3,5-dibromoaniline;
Phenol,4-amino-2,6-dibromo;
4-Amino-2,6-dibrom-phenol
精确分子量/精确质量：
264.87400
极性分子表面积/PSA：
46.25000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00007874
EINECS：
210-185-1
BRN：
2803732
InChI：
InChI=1/C6H5Br2NO/c7-4-1-3(9)2-5(8)6(4)10/h1-2,10H,9H2

生产制备方法及用途展开↓

制备方法

有机合成。

用途简介

用途

二、  用途：

有机合成。

物化性质展开↓

外观与性状：
米色至淡棕色结晶粉末
密度：
2.178g/cm3
熔点：
195-196 °C(lit.)
沸点：
295.6ºC at 760 mmHg
闪点：
132.6ºC
折射率：
1.707
存储条件/存储方法：

贮存：

将密器密封，储存密封的主藏器内，并放在阴凉， 干爽的位置。

稳定性相关：

一、  基本性质：

          有刺激性。

  

 

其它信息：

物性数据：
1.          性状：针状结晶

2.         熔点（℃）：195-196

3.         溶解性：溶于苯和乙醇，微溶于乙醚，不溶于水

安全信息展开↓

海关代码：
2922299090
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R36/37/38
安全说明：
S26-S37/39
安全标志：
S26:万一接触眼睛，立即使用大量清水冲洗并送医诊治。
:
危险标志：
Xi

合成路线查看所有的合成路线

  • 99-28-5

    2,6-二溴-4-硝基苯酚

  • →

    ~91%

  • 609-21-2

    4-氨基-2,6-二溴苯酚

  • 7647-01-0

    氯化氢

  • +

  • 197961-56-1

    197961-56-1

  • →

  • 19643-45-9

    2,6-二溴對苯醌

  • +

  • 609-21-2

    4-氨基-2,6-二溴苯酚

  • +

  • 7664-41-7

    液氨

  • +

  • 124-40-3

    二甲胺

  • 7647-01-0

    氯化氢

  • +

  • 2582-33-4

    2,6-Dibromo-N-4-hydroxyphenyl-p-benzoquinone monoimine

  • +

  • 7732-18-5

    水

  • →

  • 609-21-2

    4-氨基-2,6-二溴苯酚

  • +

  • 106-51-4

    苯醌

化学图谱

  1. 4-氨基-2,6-二溴苯酚红外图谱(IR1)

  2. 4-氨基-2,6-二溴苯酚红外图谱(IR2)

  3. 4-氨基-2,6-二溴苯酚质谱(MS)

  4. 4-氨基-2,6-二溴苯酚核磁图(1HNMR)

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毒理性展开↓

生态数据：

三、生态学数据：

1、其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

MSDS 展开↓

Name: 4-Amino-2 6-Dibromophenol 99% (TLC) Material Safety Data Sheet
Synonym: None known
CAS: 609-21-2
Section 1 - Chemical Product   MSDS Name:4-Amino-2 6-Dibromophenol 99% (TLC) Material Safety Data Sheet
Synonym:None known
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
609-21-2 Phenol, 4-Amino-2,6-Dibromo- 99 210-185-1
Hazard Symbols: XI
Risk Phrases: 36/37/38
Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
Irritating to eyes, respiratory system and skin.The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
Causes eye irritation. May cause chemical conjunctivitis.
Skin:
Causes skin irritation.
Ingestion:
May cause gastrointestinal irritation with nausea, vomiting and diarrhea. The toxicological properties of this substance have not been fully investigated.
Inhalation:
Causes respiratory tract irritation. The toxicological properties of this substance have not been fully investigated. Can produce delayed pulmonary edema.
Chronic:
Effects may be delayed.
Section 4 - FIRST AID MEASURES
  Eyes: 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. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or 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.
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. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use agent most appropriate to extinguish fire. Use water spray, dry chemical, carbon dioxide, or appropriate foam.
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. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.
Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Remove contaminated clothing and wash before reuse. Use with adequate ventilation. Minimize dust generation and accumulation. Avoid contact with eyes, skin, and clothing. Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 609-21-2: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
A respiratory protection program that meets OSHA's 29 CFR 1910.134 and ANSI Z88.2 requirements or European Standard EN 149 must be followed whenever workplace conditions warrant respirator use.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Solid
Color: dark beige
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 190 deg C
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C6H5Br2NO
Molecular Weight: 266.91
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 609-21-2 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
Phenol, 4-Amino-2,6-Dibromo- - Not listed by ACGIH, IARC, or NTP.
Section 12 - ECOLOGICAL INFORMATION
 
Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.
Section 14 - TRANSPORT INFORMATION
 
IATA
Not regulated as a hazardous material.
IMO
Not regulated as a hazardous material.
RID/ADR
Not regulated as a hazardous material.
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 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 37/39 Wear suitable gloves and eye/face
protection.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 609-21-2: No information available.
Canada
CAS# 609-21-2 is listed on Canada's NDSL List.
CAS# 609-21-2 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 609-21-2 is listed on the TSCA inventory.

SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码：2922299090

概述：
2922299090. 其他氨基(萘酚、酚)及醚、酯〔包括它们的盐, 但含有一种以上含氧基的除外〕. 增值税率:17.0%. 退税率:13.0%. 监管条件:无. 最惠国关税:6.5%. 普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
摘要/Summary：
2922299090. other amino-naphthols and other amino-phenols, other than those containing more than one kind of oxygen function, their ethers and esters; salts thereof. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

 

五、分子性质数据：

1、   摩尔折射率：47.75

2、   摩尔体积（m3/mol）：122.5

3、   等张比容（90.2K）：349.1

4、   表面张力（dyne/cm）：65.9

5、 极化率（10-24cm3）：18.92

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:2

3.氢键受体数量:2

4.可旋转化学键数量:0

5.互变异构体数量:4

6.拓扑分子极性表面积46.2

7.重原子数量:10

8.表面电荷:0

9.复杂度:110

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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