cas号： 145-94-8 ，名称： 7-氯-2,3-二氢-1H-茚-4-醇的性质/作用/用途-化学加百科

7-氯-2,3-二氢-1H-茚-4-醇

7-氯-2,3-二氢-1H-茚-4-醇基本信息
CAS号	145-94-8	分子式	C9H9ClO
分子量	168.62000	精确质量	168.03400
PSA	20.23000	LogP	2.53430

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基本信息物化性质合成路线毒性结构与计算数据上下游

基本信息展开↓

CAS号：: 145-94-8
3D弹球模型：: 立即前往扯扯看
分子式：: C9H9ClO
分子量：: 168.62000
中文名称：: 7-氯-2,3-二氢-1H-茚-4-醇
英文名称：: 7-chloro-2,3-dihydro-1H-inden-4-ol
中文别名：: 7-氯-2,3-二氢-1H-茚-4-醇;
4-氯-7-羟基氢化茚
英文别名：: 7-chloro-2,3-dihydro-1H-inden-4-ol;
7-Chloro-4-indanol;
7-Chlor-indanol-(4);
4-Indanol,7-chloro;
CHLORINDANOL;
Clorindanolum [INN-Latin];
7-Chlor-indan-4-ol;
Lanesta;
7-chloro-indan-4-ol;
Clorindanol
精确分子量/精确质量：: 168.03400
极性分子表面积/PSA：: 20.23000
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。
InChI：: InChI=1/C9H9ClO/c10-8-4-5-9(11)7-3-1-2-6(7)8/h4-5,11H,1-3H2

物化性质展开↓

密度：: 1.308g/cm3
熔点：: 91-93ºC
沸点：: 290ºC at 760mmHg
闪点：: 129.2ºC
折射率：: 1.618
蒸汽压：: 0.00122mmHg at 25°C
存储条件/存储方法：: 库房低温通风干燥

合成路线查看所有的合成路线

40731-98-4

4-羟基-1-茚酮
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145-94-8

7-氯-2,3-二氢-1H-茚-4-醇

1641-41-4

4-茚醇
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145-94-8

7-氯-2,3-二氢-1H-茚-4-醇
+
90649-72-2

2-己酮,4-羟基-, (4R)- (9CI)

81945-10-0

4-氯-2,3-二氢-7-羟基-1-茚酮
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145-94-8

7-氯-2,3-二氢-1H-茚-4-醇

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NK7533200

CHEMICAL NAME :: 4-Indanol, 7-chloro-

CAS REGISTRY NUMBER :: 145-94-8

BEILSTEIN REFERENCE NO. :: 1945696

LAST UPDATED :: 199612

DATA ITEMS CITED :: 5

MOLECULAR FORMULA :: C9-H9-Cl-O

MOLECULAR WEIGHT :: 168.63

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 920 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - respiratory depression

REFERENCE :: JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 96 mg/kg

TOXIC EFFECTS :: Behavioral - somnolence (general depressed activity)

REFERENCE :: JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 48 mg/kg

TOXIC EFFECTS :: Behavioral - convulsions or effect on seizure threshold Behavioral - excitement Lungs, Thorax, or Respiration - other changes

REFERENCE :: JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959 ** OTHER MULTIPLE DOSE TOXICITY DATA **

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 8 gm/kg/5D-I

TOXIC EFFECTS :: Related to Chronic Data - death

REFERENCE :: JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959

TYPE OF TEST :: TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 7925 mg/kg/5D-I

TOXIC EFFECTS :: Behavioral - altered sleep time (including change in righting reflex) Lungs, Thorax, or Respiration - pleural thickening Related to Chronic Data - death

REFERENCE :: JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,212,1959

毒理学数据：: 口服-小鼠 LD50: 920 毫克/公斤; 静脉-小鼠 LD50: 48 毫克/公斤。

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：45.20

2、摩尔体积（cm³/mol）：128.9

3、等张比容（90.2K）：344.3

4、表面张力（dyne/cm）：50.9

5、极化率（10-24cm3）：17.92

计算化学数据

1.疏水参数计算参考值（XlogP）:3

2.氢键供体数量:1

3.氢键受体数量:1

4.可旋转化学键数量:0

5.互变异构体数量:6

6.拓扑分子极性表面积20.2

7.重原子数量:11

8.表面电荷:0

9.复杂度:149

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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