Introduction：Basic information about CAS 54940-95-3|Nitrocaphane, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
| Common Name | Nitrocaphane |
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| CAS Number | 54940-95-3 | Molecular Weight | 364.22400 |
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| Density | 1.392g/cm3 | Boiling Point | 475.2ºC at 760 mmHg |
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| Molecular Formula | C14H19Cl2N3O4 | Melting Point | / |
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| MSDS | / | Flash Point | 241.2ºC |
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Names
| Name | Nitrocaphane/3 |
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| Synonym | More Synonyms |
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Chemical & Physical Properties
| Density | 1.392g/cm3 |
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| Boiling Point | 475.2ºC at 760 mmHg |
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| Molecular Formula | C14H19Cl2N3O4 |
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| Molecular Weight | 364.22400 |
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| Flash Point | 241.2ºC |
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| Exact Mass | 363.07500 |
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| PSA | 112.38000 |
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| LogP | 3.05230 |
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| Index of Refraction | 1.595 |
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| InChIKey | VEBTZMUIBMIPCD-UHFFFAOYSA-N |
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| SMILES | NC(Cc1cc([N+](=O)[O-])ccc1CN(CCCl)CCCl)C(=O)O |
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Toxicological Information
CHEMICAL IDENTIFICATION - RTECS NUMBER :
- SQ7329600
- CHEMICAL NAME :
- Phenylalanine, 2-((bis(2-chloroethyl)amino)methyl)-5-nitro-
- CAS REGISTRY NUMBER :
- 54940-95-3
- LAST UPDATED :
- 198305
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C14-H19-Cl2-N3-O4
HEALTH HAZARD DATAACUTE TOXICITY DATA - TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Oral
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 50 mg/kg
- TOXIC EFFECTS :
- Tumorigenic - active as anti-cancer agent
- REFERENCE :
- CYLPDN Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1980- Volume(issue)/page/year: 2,121,1981
- TYPE OF TEST :
- LD50 - Lethal dose, 50 percent kill
- ROUTE OF EXPOSURE :
- Intraperitoneal
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 15100 ug/kg
- TOXIC EFFECTS :
- Tumorigenic - active as anti-cancer agent
- REFERENCE :
- CYLPDN Zhongguo Yaoli Xuebao. Acta Pharmacologica Sinica. Chinese Journal of Pharmacology. (China International Book Trading Corp., POB 2820, Beijing, Peop. Rep. China) V.1- 1980- Volume(issue)/page/year: 2,121,1981
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Synonyms
| Nitrocaphane |
| At-1258 |
| Phenylalanine,2-((bis(2-chloroethyl)amino)methyl)-5-nitro |
| 2-((Bis(2-chloroethyl)amino)methyl)-5-nitrophenylalanine |
| 3-[2-[[Bis(2-chloroethyl)amino]methyl]-5-nitrophenyl]-2-aminopropionic acid |
| (S)-2-Amino-3-(2-((bis(2-chloroethyl)amino)methyl)-5-nitrophenyl)propanoic acid |
