美溴非林

美溴非林 基本信息
CAS号 78266-06-5 分子式 C15H19BrN2O5
分子量 387.22600 精确质量  386.04800
PSA  106.94000 LogP  1.85700

基本信息 展开↓

CAS号:
78266-06-5
分子式:
C15H19BrN2O5
分子量:
387.22600
中文名称:
美溴非林
英文名称:
2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid
中文别名:
美溴非林;
N-(3-溴-2,4,6-三甲基苯基甲酰甲基)乙酰乙酸;
(3-溴-2,4,6-三甲基苯氨羰基)甲基亚氨基二乙酸;
甲溴菲宁
英文别名:
2-[[2-(3-bromo-2,4,6-trimethylanilino)-2-oxoethyl]-(carboxymethyl)amino]acetic acid;
Choletec;
MEBROFENIN;
EINECS 278-877-6;
UNII-7PV0B6ED98
精确分子量/精确质量:
386.04800
极性分子表面积/PSA:
106.94000
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:
MFCD00216974
EINECS:
278-877-6
InChI:
InChI=1/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-11(19)5-18(6-12(20)21)7-13(22)23/h4H,5-7H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)/p-1

物化性质展开↓

熔点:
193-198ºC
沸点:
577.4ºC at 760 mmHg
闪点:
303ºC
存储条件/存储方法:

存放在密封容器内,并放在阴凉,干燥处。储存的地方必须远离氧化剂。

稳定性相关:

远离氧化物

其它信息:

1.       性状:白色粉末。

2.       密度(g/mL,25/4):未确定

3.       相对蒸汽密度(g/mL,空气=1):未确定

4.       熔点(ºC):193-198

5.       沸点(ºC,常压):未确定

6.       沸点(ºC,5.2kPa):未确定

7.       折射率: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(kPa,25ºC):未确定

12.    饱和蒸气压(kPa,60ºC):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:
2924299090
危险类别码:
36/37/38
安全说明:
24/25
安全标志:
S24/25:防止皮肤和眼睛接触。

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MB9121850
CHEMICAL NAME :
Glycine, N-(2-((3-bromo-2,4,6-trimethylphenyl)amino)-2-oxoethy l)-N-(carboxymethyl)-
CAS REGISTRY NUMBER :
78266-06-5
LAST UPDATED :
199009
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C15-H19-Br-N2-O5
MOLECULAR WEIGHT :
387.27

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
484 mg/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - cyanosis Lungs, Thorax, or Respiration - respiratory depression
REFERENCE :
CITCDE Zhonghua Heyixue Zazhi. Chinese Journal of Nuclear Medicine. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1981- Volume(issue)/page/year: 4,214,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
226 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
CITCDE Zhonghua Heyixue Zazhi. Chinese Journal of Nuclear Medicine. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1981- Volume(issue)/page/year: 4,214,1984
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
214 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold
REFERENCE :
CITCDE Zhonghua Heyixue Zazhi. Chinese Journal of Nuclear Medicine. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1981- Volume(issue)/page/year: 4,214,1984
毒理学数据:

1、急性毒性:大鼠(腹膜)LD50 484 mg/kg
             大鼠(静脉)LD50 226 mg/kg
             小鼠(静脉)LD50 214 mg/kg

由于食盐的LD503,000 mg/kgBPA的急性毒性程度与食盐同。

生态数据:

对水稍微有危害的,不要让未稀释或者大量产品接触地下水,水道或者污水系统。若无政府许可,勿将材料排入周围环境。

MSDS 展开↓

Name: N-(3-Bromo-2 4 6-Trimethylphenylcarbamoylmethyl)Iminodiacetic Acid Material Safety Data Sheet
Synonym: Mebrofenin
CAS: 78266-06-5
Section 1 - Chemical Product   MSDS Name:N-(3-Bromo-2 4 6-Trimethylphenylcarbamoylmethyl)Iminodiacetic Acid Material Safety Data Sheet
Synonym:Mebrofenin

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
78266-06-5 N-(3-Bromo-2,4,6-Trimethylphenylcarbam 98 278-877-6
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

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. 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:

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# 78266-06-5: 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: Crystalline powder
Color: light beige
Odor: none reported
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 193.00 - 198.00 deg C
Autoignition Temperature: Not applicable.
Flash Point: 196 deg C ( 384.80 deg F)
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 196 deg C
Solubility in water: soluble in methanol and ethanol
Specific Gravity/Density:
Molecular Formula: C15H19BrN2O5
Molecular Weight: 387.22

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable under normal temperatures and pressures.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Carbon monoxide, oxides of nitrogen, carbon dioxide, hydrogen bromide.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 78266-06-5: MB9121850 LD50/LC50:
Not available.
Carcinogenicity:
N-(3-Bromo-2,4,6-Trimethylphenylcarbamoylmethyl)Iminodiacetic Acid - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

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
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
IMO
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing Group:
RID/ADR
Shipping Name: Not regulated.
Hazard Class:
UN Number:
Packing group:

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
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# 78266-06-5: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 78266-06-5 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 78266-06-5 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2924299090

概述:
2924299090. 其他环酰胺(包括环氨基甲酸酯)(包括其衍生物以及他们的盐). 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, 包装
摘要/Summary:
2924299090. other cyclic amides (including cyclic carbamates) and their derivatives; 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


1、   摩尔折射率:88.07

2、   摩尔体积m3/mol250.0

3、   等张比容90.2K702.8

4、   表面张力dyne/cm62.4

5、   介电常数:

6、   偶极距10-24cm3

7、   极化率:34.91

计算化学数据


1.疏水参数计算参考值(XlogP):-0.1

2.氢键供体数量:3

3.氢键受体数量:6

4.可旋转化学键数量:7

5.互变异构体数量:3

6.拓扑分子极性表面积107

7.重原子数量:23

8.表面电荷:0

9.复杂度:443

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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