(4-chloro-3-nitrophenyl)methanamine hydrochloride

• ChemBase ID: 55715
• Molecular Formular: C7H8Cl2N2O2
• Molecular Mass: 223.05662
• Monoisotopic Mass: 221.99628287
• SMILES: c1cc(c(cc1CN)[N+](=O)[O-])Cl.Cl
• Canonical SMILES: NCc1ccc(c(c1)[N+](=O)[O-])Cl.Cl
• InChI: InChI=1S/C7H7ClN2O2.ClH/c8-6-2-1-5(4-9)3-7(6)10(11)12;/h1-3H,4,9H2;1H
• InChIKey: IPELJBOKRMZXRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-nitrophenyl)methanamine hydrochloride
• IUPAC Traditional name: (4-chloro-3-nitrophenyl)methanamine hydrochloride
• Synonyms: (4-Chloro-3-nitrobenzyl)amine hydrochloride

Database IDs

• MDL Number: MFCD06797911
• PubChem SID: 162060478
• PubChem CID: 18796739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2853847
• LogD (pH = 7.4): -0.043099288
• Log P: 1.6430432
• Molar Refractivity: 46.6609 cm^3
• Polarizability: 17.515089 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false