5-Benzoxazoleaceticacid, 2-(4-chlorophenyl)-a-methyl-
- 中文别名：氧苯恶唑丙酸
- 中文释义：氧苯恶唑丙酸;苯洛芬
- 英文别名：benoxaprofen;
Benoxaprofen;
Uniprofen
- CAS No.：51234-28-7
- 分子式：C16H12ClNO3
- 分子量：301.74
- 精确分子量：301.05100
- PSA：63.33000
- InChI：The Key: MITFXPHMIHQXPI-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 密度：
- 1.362g/cm3
- 沸点：
- 446.2ºC at 760mmHg
- 闪点：
- 223.6ºC
- 折射率：
- 1.639
安全信息
- 密度：
- 1.362g/cm3
- 沸点：
- 446.2ºC at 760mmHg
- 闪点：
- 223.6ºC
- 折射率：
- 1.639
毒理性
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
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）: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
