1,3-二硝基芘
- 中文名称：
- 1,3-二硝基芘
- 中文别名：
- 1,3-二硝基芘;
1.3-二硝基芘;
1，3-二硝基芘
- 英文名称：
- Pyrene, 1,3-dinitro-
- 英文别名：
- 1,3-Dinitropyrene;
1,3-DINITROPYRENE
- CAS No.：
- 75321-20-9
- 分 子 式：
-
C16H8N2O4
- 分 子 量：
- 292.25
- 精确分子量：
- 292.04800
- PSA：
- 91.64000
- MDL：
- MFCD00010493
- InChI：
- The Key: KTNUVDBUEAQUON-UHFFFAOYSA-N3
- 风险术语：
- 20/21/22
- 分子结构式：
-
- SDS：
- 查看
1,3-二硝基芘 物化性质
- 密度：
- 1.574g/cm3
- 沸点：
- 493.9ºC at 760 mmHg
- 闪点：
- 248ºC
- 折射率：
- 1.887
1,3-二硝基芘 安全信息
- 危险类别码：
- 20/21/22
- 危险标志：
- Xn: Harmful;
1,3-二硝基芘 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- UR2454000
- CHEMICAL NAME :
- Pyrene, 1,3-dinitro-
- CAS REGISTRY NUMBER :
- 75321-20-9
- LAST UPDATED :
- 199806
- DATA ITEMS CITED :
- 26
- MOLECULAR FORMULA :
- C16-H8-N2-O4
- MOLECULAR WEIGHT :
- 292.26
- WISWESSER LINE NOTATION :
- L666 B6 2AB PJ DNW FNW
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 23 mg/kg/4W-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria
Skin and Appendages - tumors
- TYPE OF TEST :
- TDLo - Lowest published toxic dose
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 16 mg/kg/10W-I
- TOXIC EFFECTS :
- Tumorigenic - Carcinogenic by RTECS criteria
Tumorigenic - tumors at site of application
- TYPE OF TEST :
- TD - Toxic dose (other than lowest)
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 35071 ug/kg/4W-I
- TOXIC EFFECTS :
- Tumorigenic - equivocal tumorigenic agent by RTECS criteria
Skin and Appendages - tumors
MUTATION DATA
- TYPE OF TEST :
- Mutation in mammalian somatic cells
- TEST SYSTEM :
- Rodent - hamster Ovary
- DOSE/DURATION :
- 500 ug/L
- REFERENCE :
- MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE
Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 119,387,1983
*** REVIEWS ***
IARC Cancer Review:Animal Limited Evidence
IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals
to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210)
V.1- 1972- Volume(issue)/page/year: 46,201,1989
IARC Cancer Review:Human No Adequate Data
IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals
to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210)
V.1- 1972- Volume(issue)/page/year: 46,201,1989
IARC Cancer Review:Group 3
IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals
to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210)
V.1- 1972- Volume(issue)/page/year: 46,201,1989
1,3-二硝基芘 分子结构与计算化学数据
分子结构数据
1、 摩尔折射率：85.55
2、 摩尔体积（cm3/mol）：185.6
3、 等张比容（90.2K）：560.6
4、 表面张力（dyne/cm）：83.1
5、 极化率：33.91
6、 介电常数：未确定
计算化学数据
1.疏水参数计算参考值（XlogP）:4.7
2.氢键供体数量:0
3.氢键受体数量:4
4.可旋转化学键数量:0
5.互变异构体数量:无
6.拓扑分子极性表面积91.6
7.重原子数量:22
8.表面电荷:0
9.复杂度:446
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
