氧苯恶唑丙酸

密度：

1.362g/cm3

沸点：

446.2ºC at 760mmHg

闪点：

223.6ºC

折射率：

1.639

CHEMICAL IDENTIFICATION

RTECS NUMBER :

DM4447000

CHEMICAL NAME :

5-Benzoxazoleacetic acid, 2-(4-chlorophenyl)-alpha-methyl-

CAS REGISTRY NUMBER :

51234-28-7

LAST UPDATED :

199612

DATA ITEMS CITED :

12

MOLECULAR FORMULA :

C16-H12-Cl-N-O3

MOLECULAR WEIGHT :

301.74

WISWESSER LINE NOTATION :

T56 BN DOJ CR DG& HY1&VQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

168 mg/kg/2W-I

TOXIC EFFECTS :

Kidney, Ureter, Bladder - changes in tubules (including acute renal failure, acute tubular necrosis) Kidney, Ureter, Bladder - urine volume decreased Blood - eosinophilia

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - man

DOSE/DURATION :

780 mg/kg/13W-I

TOXIC EFFECTS :

Endocrine - gynecomastia

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

552 mg/kg/46D-C

TOXIC EFFECTS :

Liver - jaundice, other or unclassified

TYPE OF TEST :

LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Human - woman

DOSE/DURATION :

780 mg/kg/65D-C

TOXIC EFFECTS :

Liver - jaundice, other or unclassified

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

118 mg/kg

TOXIC EFFECTS :

Behavioral - changes in motor activity (specific assay) Behavioral - ataxia Blood - aplastic anemia

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

129 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

121 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

800 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Intraperitoneal

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

398 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :

Subcutaneous

SPECIES OBSERVED :

Rodent - mouse

DOSE/DURATION :

482 mg/kg

TOXIC EFFECTS :

Details of toxic effects not reported other than lethal dose value

TYPE OF TEST :

TDLo - Lowest published toxic dose

ROUTE OF EXPOSURE :

Oral

SPECIES OBSERVED :

Rodent - rat

DOSE/DURATION :

1050 mg/kg/35D-I

TOXIC EFFECTS :

Endocrine - changes in thymus weight Blood - normocytic anemia Blood - other changes

MUTATION DATA

TYPE OF TEST :

DNA damage

TEST SYSTEM :

Human Leukocyte

DOSE/DURATION :

15 mg/L

REFERENCE :

CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 48,3094,1988

计算化学数据

1.疏水参数计算参考值（XlogP）:4.1

2.氢键供体数量:1

3.氢键受体数量:4

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积:63.3

7.重原子数量:21

8.表面电荷:0

9.复杂度:384

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