4-叔丁基苯甲醇
- 中文名称：
- 4-叔丁基苯甲醇
- 中文别名：
- 乙溴酰脲;
2-溴-2-乙基丁醯脲;
二乙溴乙酰脲
- 英文名称：
- Butanamide,N-(aminocarbonyl)-2-bromo-2-ethyl-
- 英文别名：
- 2-bromo-N-carbamoyl-2-ethylbutanamide;
Diacid;
Fydalin;
Dormiturin;
Karbromal;
Hoggar;
Bromadal;
CARBROMAL;
Bromodiethylacetylurea;
Addisomnol;
Adalin
- CAS No.：
- 77-65-6
- 分 子 式：
-
C7H13BrN2O2
- 分 子 量：
- 237.09
- 精确分子量：
- 236.01600
- PSA：
- 72.19000
- EINECS：
- 201-046-6
- InChI：
- The Key: OPNPQXLQERQBBV-UHFFFAOYSA-N3
- 安全术语：
- S24/25;
- 分子结构式：
-
- SDS：
- 查看
4-叔丁基苯甲醇 物化性质
- 外观与性状：
- 白色结晶粉末
- 密度：
- 1.445g/cm3
- 熔点：
- 118ºC
- 折射率：
- 1.513
- 存储条件/存储方法：
- 库房通风低温干燥,与食品原料分开存放
4-叔丁基苯甲醇 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- YS2975000
- CHEMICAL NAME :
- Urea, (2-bromo-ethylbutyryl)-
- CAS REGISTRY NUMBER :
- 77-65-6
- BEILSTEIN REFERENCE NO. :
- 1775637
- LAST UPDATED :
- 199710
- DATA ITEMS CITED :
- 16
- MOLECULAR FORMULA :
- C7-H13-Br-N2-O2
- MOLECULAR WEIGHT :
- 237.13
- WISWESSER LINE NOTATION :
- ZVMVXE2&2
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 :
- 316 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NCILB* Progress Report for Contract No. NIH-NCI-E-C-72-3252, Submitted to
the National Cancer Institute by Litton Bionetics, Inc. (Bethesda, MD)
Volume(issue)/page/year: NCI-E-C-72-3252,1973
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 427 mg/kg
- TOXIC EFFECTS :
- Behavioral - ataxia
Lungs, Thorax, or Respiration - respiratory depression
- REFERENCE :
- ITMZBJ Intensivmedizin. (Dr. Dietrich Steinkopff Verlag, Postfach 11-10-08,
D-6100 Darmstadt 11, Fed. Rep. Ger.) V.1- 1964- Volume(issue)/page/year:
17,305,1980
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 427 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- ARTODN Archives of Toxicology. (Springer-Verlag, Heidelberger Pl. 3, D-1000
Berlin 33, Fed. Rep. Ger.) V.32- 1974- Volume(issue)/page/year:
40,211,1978
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Unreported
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 350 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- JPHAA3 Journal of the American Pharmaceutical Association. (Washington, DC)
V.1-28, 1912-39; New series: V.1-17, 1961-77. Volume(issue)/page/year:
23,788,1934
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 464 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NCILB* Progress Report for Contract No. NIH-NCI-E-C-72-3252, Submitted to
the National Cancer Institute by Litton Bionetics, Inc. (Bethesda, MD)
Volume(issue)/page/year: NCI-E-C-72-3252,1973
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 832 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CEXPB9 Clinical and Experimental Pharmacology and Physiology. (Blackwell
Scientific Publications, (Australia) Pty Ltd., 107 Barry St., Carlton, Vic.
3053, Australia) V.1- 1974- Volume(issue)/page/year: 3,443,1976
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 450 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- 85KYAH "Merck Index; an Encyclopedia of Chemicals, Drugs, and Biologicals",
11th ed., Rahway, NJ 07065, Merck & Co., Inc. 1989 Volume(issue)/page/year:
11,278,1989
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Mammal - dog
- DOSE/DURATION :
- 300 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig,
Ger. Dem. Rep.) Volume(issue)/page/year: 4,1292,1935
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Mammal - cat
- DOSE/DURATION :
- 350 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig,
Ger. Dem. Rep.) Volume(issue)/page/year: 4,1293,1935
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rabbit
- DOSE/DURATION :
- 600 mg/kg
- TOXIC EFFECTS :
- Behavioral - somnolence (general depressed activity)
Behavioral - ataxia
Lungs, Thorax, or Respiration - acute pulmonary edema
- REFERENCE :
- SAPHAO Skandinavisches Archiv fuer Physiologie. (Stockholm, Sweden) V.1-83,
1899-1940. For publisher information, see APSCAX. Volume(issue)/page/year:
28,193,1913
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Amphibian - frog
- DOSE/DURATION :
- 1667 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- HBAMAK "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." (Leipzig,
Ger. Dem. Rep.) Volume(issue)/page/year: 4,1293,1935
*** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***
NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA :
NOHS - National Occupational Hazard Survey (1974)
NOHS Hazard Code - 84796
No. of Facilities: 43 (estimated)
No. of Industries: 1
No. of Occupations: 1
No. of Employees: 85 (estimated)
4-叔丁基苯甲醇 海关数据
中国海关编码：2924210090
- 概述：
- 2924210090 其他酰脲及其衍生物以及它们的盐。监管条件:无。增值税率:17.0%。退税率:9.0%。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：
- 2924210090 other ureines and their derivatives; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
4-叔丁基苯甲醇 分子结构与计算化学数据
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:3
5.互变异构体数量:5
6.拓扑分子极性表面积:72.2
7.重原子数量:12
8.表面电荷:0
9.复杂度:190
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
