氧苯恶唑丙酸
- 中文名称：
- 氧苯恶唑丙酸
- 中文别名：
- 氧苯恶唑丙酸;
苯洛芬
- 英文名称：
- 5-Benzoxazoleaceticacid, 2-(4-chlorophenyl)-a-methyl-
- 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
- EINECS：
- 257-069-7
- InChI：
- The Key: MITFXPHMIHQXPI-UHFFFAOYSA-N3
- 安全术语：
- Poison by ingestion, subcutaneous, and intraperitoneal routes. Moderately toxic to humans by ingestion. Human systemic effects by ingestion: jaundice and gynecomastia (excessive development of the male mammary glands), changes in kidney tubules, decreased urine volume or anuria, and eosinophilia. Experimental reproductive effects. Mutation data reported. When heated to decomposition it emits toxic fumes of Cl− and NOx.
- 分子结构式：
-
- SDS：
- 查看
氧苯恶唑丙酸 物化性质
- 密度：
- 1.362g/cm3
- 沸点：
- 446.2ºC at 760mmHg
- 闪点：
- 223.6ºC
- 折射率：
- 1.639
氧苯恶唑丙酸 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
氧苯恶唑丙酸 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
