(3-nitrophenyl)methanamine

• ChemBase ID: 261817
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: [N+](=O)(c1cc(CN)ccc1)[O-]
• Canonical SMILES: NCc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H,5,8H2
• InChIKey: CIUYJYRQKYGNQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-nitrophenyl)methanamine
• IUPAC Traditional name: (3-nitrophenyl)methanamine
• Synonyms: (3-nitrophenyl)methanamine; 3-NITROBENZYLAMINE

Database IDs

• CAS Number: 26177-43-5
• MDL Number: MFCD03411003
• PubChem SID: 164317727
• PubChem CID: 122722

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.885001
• LogD (pH = 7.4): -0.6281258
• Log P: 1.0389985
• Molar Refractivity: 40.8519 cm^3
• Polarizability: 15.55933 Å^3
• Polar Surface Area: 69.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.837

Product Information

• Purity: 95%; 98%