4-氯-3-硝基苯乙酮

  • 基本信息
  • 物化性质
  • 毒理性
  • 结构与计算化学
  • 上游产品
  • 下游产品

4-氯-3-硝基苯乙酮 基本信息

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/s1
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:
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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

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