盐酸苯海拉明杂质C

盐酸苯海拉明杂质C 基本信息
CAS号 1808-12-4 分子式 C17H21BrClNO
分子量 370.71200 精确质量  369.05000
PSA  12.47000 LogP  4.91870

基本信息 展开↓

CAS号:
1808-12-4
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分子式:
C17H21BrClNO
分子量:
370.71200
中文名称:
盐酸苯海拉明杂质C
英文名称:
bromazine hydrochloride
中文别名:
盐酸苯海拉明杂质C;
乘晕宁杂质H
英文别名:
bromazine hydrochloride;
[2-(4-Brom-benzhydryloxy)-aethyl]-dimethyl-amin,Hydrochlorid;
Bromdiphenhydramine hydrochloride;
Bromdiphenylhydramine hydrochloride;
Bromodiphenhydramine hydrochloride;
2-[(4-bromophenyl)phenylmethoxy]ethyl(dimethyl)ammonium chloride;
phenyl(p-bromophenyl)(dimethylaminoethoxy)methane hydrochloride;
2-[(4-bromophenyl)-phenylmethoxy]ethyl-dimethylazanium,chloride;
Bromazine hydrochloride;
2-[(4-bromophenyl)phenylmethoxy]-N,N-dimethyl-ethanamine,hydrochloride;
[2-(4-bromo-benzhydryloxy)-ethyl]-dimethyl-amine,hydrochloride;
EINECS 217-310-9;
Bromodiphenhydramine HCl
精确分子量/精确质量:
369.05000
极性分子表面积/PSA:
12.47000
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。
EINECS:
217-310-9
InChI:
The Key: ZQDJSWUEGOYDGT-UHFFFAOYSA-N

物化性质展开↓

沸点:
397.3ºC at 760 mmHg
闪点:
194.1ºC
蒸汽压:
1.61E-06mmHg at 25°C
存储条件/存储方法:
库房通风低温干燥,与食品原料类分开存放

安全信息展开↓

海关代码:
2922199090

合成路线查看所有的合成路线

  • 18066-89-2

    p-bromo diphenylbromomethane

  • 1808-12-4

    盐酸苯海拉明杂质C

  • 29334-16-5

    4-苄氧基苯甲酸

  • 1808-12-4

    盐酸苯海拉明杂质C

  • 118-23-0

    溴苯海明

  • 1808-12-4

    盐酸苯海拉明杂质C

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
KQ8420000
CHEMICAL NAME :
Ethylamine, 2-((p-bromo-alpha-phenylbenzyl)oxy)-N,N-dimethyl-, hydrochloride
CAS REGISTRY NUMBER :
1808-12-4
LAST UPDATED :
199504
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C17-H20-Br-N-O.Cl-H
MOLECULAR WEIGHT :
370.75
WISWESSER LINE NOTATION :
ER DYR&O2N1&1 &GH

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
602 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
55 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
366 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
105 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - excitement
REFERENCE :
JPETAB Journal of Pharmacology and Experimental Therapeutics. (Williams & Wilkins Co., 428 E. Preston St., Baltimore, MD 21202) V.1- 1909/10- Volume(issue)/page/year: 112,318,1954
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
63 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
21 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
CLDND* Compilation of LD50 Values of New Drugs. (J.R. MacDougal, Dept. of National Health and Welfare, Food and Drug Divisions, 35 John St., Ottawa, Ont., Canada) *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOHS - National Occupational Hazard Survey (1974) NOHS Hazard Code - 81737 No. of Facilities: 805 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 805 (estimated) NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - 81737 No. of Facilities: 3 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 82 (estimated) No. of Female Employees: 14 (estimated)

海关数据查看详细

中国海关编码:2922199090

概述:
2922199090. 其他氨基醇及其醚,酯和它们的盐(但含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:
2922199090. other amino-alcohols, 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↓

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:1

3.氢键受体数量:2

4.可旋转化学键数量:6

5.互变异构体数量:无

6.拓扑分子极性表面积:13.7

7.重原子数量:21

8.表面电荷:0

9.复杂度:258

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:1

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:2

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