Nitrocaphane

Base Information

• Chemical Name: Nitrocaphane
• CAS No.: 54940-95-3
• Molecular Formula: C14H19Cl2N3O4
• Molecular Weight: 364.22
• NSC Number: 245413
• UNII: 6BMN3HZW9E
• DSSTox Substance ID: DTXSID201201485
• Nikkaji Number: J126.296C
• Mol file: 54940-95-3.mol

Synonyms:AT 1258;nitrocaphane

Chemical Property of Nitrocaphane

Chemical Property:

• Vapor Pressure: 7.75E-10mmHg at 25°C
• Boiling Point: 475.2°C at 760 mmHg
• PKA: 2.07±0.15(Predicted)
• Flash Point: 241.2°C
• PSA: 112.38000
• Density: 1.392
• LogP: 3.05230
• Storage Temp.: 2-8°C
• XLogP3: -0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 363.0752615
• Heavy Atom Count: 23
• Complexity: 389

Purity/Quality:

99% ^*data from raw suppliers

(S)-2-Amino-3-(2-((bis(2-chloroethyl)amino)methyl)-5-nitrophenyl)propanoicacid 95+% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1[N+](=O)[O-])CC(C(=O)O)N)CN(CCCl)CCCl

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