3-nitro-N-phenylaniline

• ChemBase ID: 241179
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: [N+](=O)(c1cc(Nc2ccccc2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc(c1)Nc1ccccc1
• InChI: InChI=1S/C12H10N2O2/c15-14(16)12-8-4-7-11(9-12)13-10-5-2-1-3-6-10/h1-9,13H
• InChIKey: VNRHTFXMONFRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-N-phenylaniline
• IUPAC Traditional name: 3-nitro-N-phenylbenzenamine
• Synonyms: 3-nitro-N-phenylaniline

Database IDs

• MDL Number: MFCD00453770
• PubChem SID: 164297089
• PubChem CID: 20627

CALCULATED PROPERTIES

• Acid pKa: 19.19841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3531554
• LogD (pH = 7.4): 3.3531559
• Log P: 3.3531559
• Molar Refractivity: 61.8689 cm^3
• Polarizability: 22.913954 Å^3
• Polar Surface Area: 57.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 4.011

Product Information

• Purity: 95%