异丁嗪

异丁嗪 基本信息
CAS号 84-96-8 分子式 C18H22N2S
分子量 298.44600 精确质量  298.15000
PSA  31.78000 LogP  4.55200

等价的CAS号:

84-96-8,2256-27-1,47138-20-5,47138-21-6,102573-17-1

基本信息 展开↓

CAS号:
84-96-8
3D弹球模型:
立即前往扯扯看
分子式:
C18H22N2S
分子量:
298.44600
中文名称:
异丁嗪
英文名称:
N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine
中文别名:
异丁嗪;
阿利马嗪;
N,N,2-三甲基-3-吩噻嗪-10-基-1-丙胺
英文别名:
N,N,2-trimethyl-3-phenothiazin-10-ylpropan-1-amine;
Teralen;
N,N-dimethyl-N-<2-methyl-3-(10H-10-phenothiazinyl)propyl>amine;
Alimemazine;
Isobutrazine;
Alimezine;
dl-Trimeprazine;
Trimeprazine;
Repetin;
Methylpromazine;
10-[3-(dimethylamino)-2-methylpropyl]phenothiazine
精确分子量/精确质量:
298.15000
极性分子表面积/PSA:
31.78000
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:
201-577-3
InChI:
The Key: ZZHLYYDVIOPZBE-CQSZACIVSA-N

物化性质展开↓

密度:
1.203 g/cm3
熔点:
68°C
沸点:
420.3ºC at 760mmHg
闪点:
208ºC
水溶解性:
0.942 mg/L
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
其它信息:

1.熔点(℃):68。

2.水溶解性:0.942 mg/L 。

安全信息展开↓

包装等级:
II
风险类别:
6.1(a)
WGK_Germany:
3
德国有关水污染物质的分类清单
危险类别码:
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed . R36/37/38:Irritating to eyes, respiratory system and skin .
安全说明:
S22:Do not breathe dust . S24/25:Avoid contact with skin and eyes . S36:Wear suitable protective clothing . S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
危险标志:
Xn

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
SO5700000
CHEMICAL NAME :
Phenothiazine, 10-(3-(dimethylamino)-2-methylpropyl)-
CAS REGISTRY NUMBER :
84-96-8
LAST UPDATED :
199512
DATA ITEMS CITED :
5
MOLECULAR FORMULA :
C18-H22-N2-S
MOLECULAR WEIGHT :
298.48
WISWESSER LINE NOTATION :
T C666 BN ISJ B1Y1&1N1&1

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 :
210 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ANPBAZ Acta Neurologia et Psychiatrica Belgica. (Brussels, Belgium) V.48-69, 1948-69. For publisher information, see ANUBBR. Volume(issue)/page/year: 61,669,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
35 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ANPBAZ Acta Neurologia et Psychiatrica Belgica. (Brussels, Belgium) V.48-69, 1948-69. For publisher information, see ANUBBR. Volume(issue)/page/year: 61,669,1961
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
300 mg/kg
TOXIC EFFECTS :
Behavioral - antipsychotic
REFERENCE :
DNEUD5 Developments in Neuroscience (Amsterdam). (Elsevier Science Pub. Co., Inc., 52 Vanderbilt Ave., New York, NY 10017) V.1- 1977- Volume(issue)/page/year: 7,45,1980
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
33 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
PSCBAY Psychopharmacology Service Center, Bulletin. (Bethesda, MD) V.1-3, 1961-65. For publisher information, see PSYBB9. Volume(issue)/page/year: 2,17,1963 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4969 No. of Facilities: 32 (estimated) No. of Industries: 1 No. of Occupations: 1 No. of Employees: 333 (estimated) No. of Female Employees: 227 (estimated)

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:92.45

2、  摩尔体积(cm3/mol):267.8

3、  等张比容(90.2K):687.8

4、  表面张力(dyne/cm):43.4

5、  极化率(10-24cm3):36.65

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:0

3.氢键受体数量:3

4.可旋转化学键数量:4

5.互变异构体数量:无

6.拓扑分子极性表面积31.8

7.重原子数量:21

8.表面电荷:0

9.复杂度:311

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:1

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