3-甲基-2-硝基苯甲酸甲酯
- 中文名称：
- 3-甲基-2-硝基苯甲酸甲酯
- 中文别名：
- 3-甲基-2-硝基苯甲酸甲酯
- 英文名称：
- Methyl 3-methyl-2-nitrobenzoate
- 英文别名：
- l-Levallorphan tartrate;
Levallorphan hydrogen tartrate;
2H-10,4a-Iminoethanophenanthren-6-ol,11-allyl-1,3,4,9,10,10a-hexahydro-,tartrate;
Levallorphan tartrate;
17-(2-Propenyl)morphinan-3-ol tartrate;
Levallorphan (+)-tartrate salt;
Tartrate de levallorphane [French];
Morphinan-3-ol,17-allyl-,tartrate (1:1) (salt);
EINECS 200-767-3
- CAS No.：
- 71-82-9
- 分 子 式：
-
C9H9NO4
- 分 子 量：
- 433.498
- 精确分子量：
- 283.19400
- PSA：
- 23.47000
- InChI：
- The Key: FWMLYVACGDQRFU-MBHUSPCXSA-N3
- 风险术语：
- R22
- SDS：
- 查看
3-甲基-2-硝基苯甲酸甲酯 物化性质
- 沸点：
- 660.4ºC at 760 mmHg
- 闪点：
- 353.2ºC
3-甲基-2-硝基苯甲酸甲酯 安全信息
- WGK_Germany：
- 3
德国有关水污染物质的分类清单
- 危险类别码：
- 22
- RTECS号：
- QD0480000
- 危险标志：
- Xn
3-甲基-2-硝基苯甲酸甲酯 毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- QD0480000
- CAS REGISTRY NUMBER :
- 71-82-9
- LAST UPDATED :
- 199512
- DATA ITEMS CITED :
- 7
- MOLECULAR FORMULA :
- C19-H25-N-O.C4-H6-O6
- MOLECULAR WEIGHT :
- 433.55
- WISWESSER LINE NOTATION :
- T6 G666/FQ 2AF Q FX ONT&TTJ IQ O2U1 &QVYQYQVQ
HEALTH HAZARD DATA
ACUTE TOXICITY DATA
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 850 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,904,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 870 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,904,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - rat
- DOSE/DURATION :
- 40 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,904,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 350 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,904,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 168 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,904,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Subcutaneous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 240 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,904,1982
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 42 mg/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NIIRDN Drugs in Japan (Ethical Drugs). (Yakugyo Jiho Co., Ltd., Tokyo,
Japan) Volume(issue)/page/year: 6,904,1982
3-甲基-2-硝基苯甲酸甲酯 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:5
3.氢键受体数量:8
4.可旋转化学键数量:5
5.互变异构体数量:3
6.拓扑分子极性表面积:139
7.重原子数量:31
8.表面电荷:0
9.复杂度:542
10.同位素原子数量:0
11.确定原子立构中心数量:5
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:2