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氟硝西泮

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

氟硝西泮 基本信息

中文名称：
氟硝西泮 
中文别名：
氟硝西泮;
氟硝安定 
英文名称：
FLUNITRAZEPAM
英文别名：
Flunitrazepam;
5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one;
5-(2-Fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2(1H)-one Ro 5-4200 
CAS No.：
1622-62-4
分 子 式：
C16H12FN3O3
分 子 量：
313.28
精确分子量：
313.08600
PSA：
78.49000
MDL：
MFCD00057906
EINECS：
216-597-8
InChI：
The Key: PPTYJKAXVCCBDU-UHFFFAOYSA-N
风险术语：
22-36-39/23/24/25-23/24/25-11
分子结构式：
SDS：
查看

氟硝西泮 物化性质

密度：
1.39g/cm3
熔点：
166-167ºC
沸点：
540.9ºC at 760mmHg
闪点：
280.9ºC
折射率：
1.648
蒸汽压：
9.13E-12mmHg at 25°C
存储条件/存储方法：

保持容器密封，储存在阴凉，干燥的地方 

稳定性相关：

常温常压下稳定，避免氧化物接触

其它信息：

1.       性状：浅黄色固体。

2.       密度（g/mL,25/4℃）： 未确定

3.       相对蒸汽密度（g/mL,空气=1）：未确定

4.       熔点（ºC）：未确定

5.       沸点（ºC,常压）：未确定

6.       沸点（ºC,5.2kPa）： 未确定

7.       折射率： 未确定

8.       闪点（ºC）： 11

9.       比旋光度（º）： 未确定

10.    自燃点或引燃温度（ºC）： 未确定

11.    蒸气压（kPa,25ºC）： 未确定

12.    饱和蒸气压（kPa,60ºC）： 未确定

13.    燃烧热（KJ/mol）：未确定

14.    临界温度（ºC）： 未确定

15.    临界压力（KPa）： 未确定

16.    油水（辛醇/水）分配系数的对数值： 未确定

17.    爆炸上限（%,V/V）：未确定

18.    爆炸下限（%,V/V）： 未确定

19.    溶解性：未确定

氟硝西泮 安全信息

包装等级：
III
风险类别：
6.1(b)
WGK_Germany：
2
德国有关水污染物质的分类清单
危险类别码：
22-36-39/23/24/25-23/24/25-11
RTECS号：
DF2385000
危险标志：
Xn: Harmful;T: Toxic;F: Flammable;

氟硝西泮 毒理性

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DF2385000
CHEMICAL NAME :
2H-1,4-Benzodiazepin-2-one, 1,3-dihydro-5-(2-fluorophenyl)-1-methyl-7-nitro-
CAS REGISTRY NUMBER :
1622-62-4
BEILSTEIN REFERENCE NO. :
0702691
LAST UPDATED :
199712
DATA ITEMS CITED :
21
MOLECULAR FORMULA :
C16-H12-F-N3-O3
MOLECULAR WEIGHT :
313.31
WISWESSER LINE NOTATION :
T67 GNV JN IHJ CNW G1 KR BF

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
3478 ug/kg
TOXIC EFFECTS :
Behavioral - muscle contraction or spasticity Behavioral - coma Vascular - BP lowering not characterized in autonomic section
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
127 ug/kg
TOXIC EFFECTS :
Behavioral - coma
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
430 ug/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 :
Human
DOSE/DURATION :
184 ug/kg
TOXIC EFFECTS :
Behavioral - coma
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
415 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1060 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>4 gm/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - tremor Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - tremor Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1200 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1050 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - ptosis Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>4 gm/kg
TOXIC EFFECTS :
Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intramuscular
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - tremor Behavioral - convulsions or effect on seizure threshold
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
310 ug/kg
SEX/DURATION :
female 16-39 week(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - other neonatal measures or effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
560 ug/kg
SEX/DURATION :
female 39 week(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - Apgar score (human only) Reproductive - Effects on Newborn - other neonatal measures or effects Reproductive - Effects on Newborn - other postnatal measures or effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
288 mg/kg
SEX/DURATION :
male 9 week(s) pre-mating female 2 week(s) pre-mating - 3 week(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - stillbirth Reproductive - Effects on Newborn - live birth index (measured after birth)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
225 mg/kg
SEX/DURATION :
female 7-15 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - urogenital system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
275 mg/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
350 mg/kg
SEX/DURATION :
female 1-7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetal death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
260 mg/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system

MUTATION DATA

TYPE OF TEST :
Body fluid assay
TEST SYSTEM :
Rodent - rat Bacteria - Salmonella typhimurium
DOSE/DURATION :
500 mg/kg
REFERENCE :
BSIBAC Bolletino della Societe Italiana di Biologia Sperimentale. (Casa Editrice Idelson, Via A. de Gasperi, 55, 80133 Naples, Italy) V.2- 1927- Volume(issue)/page/year: 60,2247,1984
毒理学数据：

对眼睛、皮肤、粘膜有刺激作用

氟硝西泮 分子结构与计算化学数据

分子结构数据

1、   摩尔折射率：81.84

2、   摩尔体积（m3/mol）：224.8

3、   等张比容（90.2K）：605.3

4、   表面张力（dyne/cm）：52.5

5、   介电常数（F/m）：无可用

6、   极化率（10-24cm3）：32.44

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:0

3.氢键受体数量:5

4.可旋转化学键数量:1

5.互变异构体数量:2

6.拓扑分子极性表面积78.5

7.重原子数量:23

8.表面电荷:0

9.复杂度:519

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: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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