1-氨基-4-溴-2-甲基蒽醌

1-氨基-4-溴-2-甲基蒽醌 基本信息
CAS号 81-50-5 分子式 C15H10BrNO2
分子量 316.14900 精确质量 　314.98900
PSA 　60.16000 LogP 　3.69630
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目录
基本信息 物化性质 安全信息 合成路线 MSDS 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
81-50-5
3D弹球模型：
立即前往扯扯看
分子式：
C15H10BrNO2
分子量：
316.14900
中文名称：
1-氨基-4-溴-2-甲基蒽醌
英文名称：
1-amino-4-bromo-2-methylanthracene-9,10-dione
中文别名：
1-氨基-4-溴-2-甲基蒽醌;
1-氨基-4-溴基-2-甲基蒽醌;
1-氨基-4-溴-2-甲基蒽酮
英文别名：
1-amino-4-bromo-2-methylanthracene-9,10-dione;
1-Amino-4-bromo-2-methylanthraquinone;
1-amino-4-bromo-2-methyl-9,10-anthracenedione;
1-amino-2-methyl-4-bromoanthraquinone;
Anthraquinone,1-amino-4-bromo-2-methyl;
1-Amino-4-brom-2-methyl-anthrachinon;
9,10-Anthracenedione,1-amino-4-bromo-2-methyl
精确分子量/精确质量：
314.98900
极性分子表面积/PSA：
60.16000
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：
MFCD00001221
EINECS：
201-355-6
PubChem：
24854820
InChI：
InChI=1/C15H10BrNO2/c1-7-6-10(16)11-12(13(7)17)15(19)9-5-3-2-4-8(9)14(11)18/h2-6H,17H2,1H3

物化性质展开↓

外观与性状：
橙色至红色结晶粉末
密度：
1.631g/cm3
熔点：
245ºC (dec.)(lit.)
沸点：
526.5ºC at 760 mmHg
闪点：
272.2ºC
折射率：
1.706
存储条件/存储方法：

密封贮藏，储存在阴凉、干燥地方。

稳定性相关：

与强氧化剂，强酸反应。

其它信息：

1.       性状：橙红色粉末

2.       密度（g/mL,25℃）：未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：245

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,50mmHg）：未确定

7.       折射率(n20/D)：未确定

8.       闪点（ºC）：未确定

9.       比旋光度（º）：未确定

10.    自燃点或引燃温度（ºC）：未确定

11.    蒸气压（mmHg,40ºC）：未确定

12.    饱和蒸气压（kPa,125ºC）：未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）：未确定

15.    临界压力（KPa）：未确定

16.    油水（辛醇/水）分配系数的对数值：未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）：未确定

19.    溶解性：未确定

安全信息展开↓

海关代码：
2922399090
危险类别码：
36/37/38
安全说明：
26-37/39
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: Irritant;

合成路线查看所有的合成路线

  • 82-28-0

    1-氨基-2-甲基蒽醌

  • →

    ~90%

  • 81-50-5

    1-氨基-4-溴-2-甲基蒽醌

  • 21301-46-2

    21301-46-2

  • →

    ~85%

  • 81-50-5

    1-氨基-4-溴-2-甲基蒽醌

  • 92629-25-9

    3-Methyl-5-bromoanthra(1,9-cd)-6-isoxazolone

  • +

  • 110-83-8

    环己烯

  • →

    ~14%

  • 81-50-5

    1-氨基-4-溴-2-甲基蒽醌

  • +

  • 139488-57-6

    9,10-Anthracenedione, 4-bromo-1-(cyclohexylamino)-2-methyl-

MSDS 展开↓

Name: 1-Amino-4-bromo-2-methylanthraquinone 95% Material Safety Data Sheet
Synonym:
CAS: 81-50-5
Section 1 - Chemical Product   MSDS Name:1-Amino-4-bromo-2-methylanthraquinone 95% Material Safety Data Sheet
Synonym:
Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
81-50-5 1-Amino-4-bromo-2-methylanthraquinone 95% 201-355-6
Hazard Symbols: XI
Risk Phrases: 36/37/38
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.
Section 4 - FIRST AID MEASURES
  Eyes: 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.
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.
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.
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.
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# 81-50-5: 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.
Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystalline powder
Color: orange to red
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 245 - 252 deg C
Autoignition Temperature: Not available.
Flash Point: Not available.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature:
Solubility in water:
Specific Gravity/Density:
Molecular Formula: C15H10BrNO2
Molecular Weight: 316.15
Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Not available.
Conditions to Avoid:
Incompatible materials.
Incompatibilities with Other Materials:
Strong oxidizing agents, strong acids.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported
Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 81-50-5 unlisted.
LD50/LC50:
Not available.
Carcinogenicity:
1-Amino-4-bromo-2-methylanthraquinone - 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 37/39 Wear suitable gloves and eye/face
protection.
WGK (Water Danger/Protection)
CAS# 81-50-5: No information available.
Canada
CAS# 81-50-5 is listed on Canada's NDSL List.
CAS# 81-50-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 81-50-5 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：2922399090

概述：
2922399090 其他氨基醛、氨基酮及其盐（包括氨基醌及其盐，但含有一种以上含氧基的除外）. 增值税率:17.0% 退税率:9.0% 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：
2922399090 other amino-aldehydes, amino-ketones and amino-quinones, other than those containing more than one kind of oxygen function; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据

1.疏水参数计算参考值（XlogP）:3.8

2.氢键供体数量:1

3.氢键受体数量:3

4.可旋转化学键数量:0

5.互变异构体数量:13

6.拓扑分子极性表面积60.2

7.重原子数量:19

8.表面电荷:0

9.复杂度:411

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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