(4-nitrophenyl)methanamine

• ChemBase ID: 180153
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: [N+](=O)(c1ccc(cc1)CN)[O-]
• Canonical SMILES: NCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5,8H2
• InChIKey: ODVBBZFQPGORMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-nitrophenyl)methanamine
• IUPAC Traditional name: P-nitrobenzylamine
• Synonyms: 4-Nitrobenzylamine; (4-nitrophenyl)methanamine

Database IDs

• CAS Number: 7409-30-5
• MDL Number: MFCD03411004
• PubChem SID: 164236063
• PubChem CID: 29147

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9199787
• LogD (pH = 7.4): -0.8013017
• Log P: 1.0389985
• Molar Refractivity: 41.8561 cm^3
• Polarizability: 15.5592785 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.837

Product Information

• Purity: 95%