4-氯-3-硝基苯乙酮
- 中文名称：
- 4-氯-3-硝基苯乙酮
- 中文别名：
- 纳洛酮;
(5alpha)-3,14-二羟基-17-丙-2-烯-1-基-4,5-环氧吗啡烷-6-酮;
(5α)-4,5-Epoxy-3,14-dihydroxy-17-(2-propen-1-yl)morphinan-6-one
- 英文名称：
- Morphinan-6-one,4,5-epoxy-3,14-dihydroxy-17-(2-propen-1-yl)-, (5a)-
- 英文别名：
- naloxone;
[14C]-Naloxone;
[3H]-Naloxone;
Narcanti;
Nalone;
Naloxonum;
EN 1530 base;
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-one;
Narcon;
l-Naloxone;
Narcan;
n-Allylnoroxymorphone;
Naloxona
- CAS No.：
- 465-65-6
- 分 子 式：
-
C19H21NO4
- 分 子 量：
- 327.37
- 精确分子量：
- 327.14700
- PSA：
- 70.00000
- EINECS：
- 207-365-7
- InChI：
- InChI=1/C19H21NO4/c1-2-8-20-9-7-18-15-11-3-4-12(21)16(15)24-17(18)13(22)5-6-19(18,23)14(20)10-11/h2-4,14,17,21,23H,1,5-10H2/t14-,17+,18+,19-/m1/s13
- 危险品标志：
-
Xi:Irritant
- 风险术语：
- R36/37/38;
- 安全术语：
- S26; S37/39;
- 分子结构式：
-
- SDS：
- 查看
4-氯-3-硝基苯乙酮 物化性质
- 外观与性状：
- 白色至略灰白色粉末
- 密度：
- 1.43 g/cm3
- 熔点：
- 184ºC
- 沸点：
- 532.8ºC at 760 mmHg
- 闪点：
- 276.1ºC
4-氯-3-硝基苯乙酮 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- QD2260000
- CHEMICAL NAME :
- Morphinan-6-one,
4,5-alpha-epoxy-3,14-dihydroxy-17-(2-propenyl)-
- CAS REGISTRY NUMBER :
- 465-65-6
- LAST UPDATED :
- 199806
- DATA ITEMS CITED :
- 6
- MOLECULAR FORMULA :
- C19-H21-N-O4
- MOLECULAR WEIGHT :
- 327.41
- WISWESSER LINE NOTATION :
- T B6566 B6/CO 4ABBC R BX FV HO PN GHT&&TTJ CQ JQ P2U1
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 260 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 :
- Subcutaneous
- DOSE :
- 30 mg/kg
- SEX/DURATION :
- female 16-20 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Specific Developmental Abnormalities - gastrointestinal
system
Reproductive - Effects on Newborn - behavioral
Reproductive - Effects on Newborn - physical
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Implant
- DOSE :
- 500 ug/kg
- SEX/DURATION :
- female 17-21 day(s) after conception
- TOXIC EFFECTS :
- Reproductive - Effects on Newborn - behavioral
MUTATION DATA
- TYPE OF TEST :
- Mutation test systems - not otherwise specified
- TEST SYSTEM :
- Human Cells - not otherwise specified
- DOSE/DURATION :
- 120 umol/L/24H
- REFERENCE :
- JJCREP Japanese Journal of Cancer Research. (Elsevier Science Pub. BV, POB
211, 1000 AE Amsterdam, Netherlands) V.76- 1985-
Volume(issue)/page/year: 78,519,1987
*** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA ***
NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA :
NOES - National Occupational Exposure Survey (1983)
NOES Hazard Code - X4324
No. of Facilities: 14 (estimated)
No. of Industries: 1
No. of Occupations: 1
No. of Employees: 306 (estimated)
No. of Female Employees: 121 (estimated)
4-氯-3-硝基苯乙酮 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）:无
2.氢键供体数量:2
3.氢键受体数量:5
4.可旋转化学键数量:2
5.互变异构体数量:6
6.拓扑分子极性表面积:70
7.重原子数量:24
8.表面电荷:0
9.复杂度:594
10.同位素原子数量:0
11.确定原子立构中心数量:4
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
Xi:Irritant