2-[(1E)-(hydroxyimino)(phenyl)methyl]aniline

• ChemBase ID: 796463
• Molecular Formular: C13H12N2O
• Molecular Mass: 212.24718
• Monoisotopic Mass: 212.09496301
• SMILES: C(=N\O)(\c1ccccc1)/c1c(cccc1)N
• Canonical SMILES: O/N=C(/c1ccccc1N)\c1ccccc1
• InChI: InChI=1S/C13H12N2O/c14-12-9-5-4-8-11(12)13(15-16)10-6-2-1-3-7-10/h1-9,16H,14H2/b15-13+
• InChIKey: STLNPQQBAZTBIO-FYWRMAATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1E)-(hydroxyimino)(phenyl)methyl]aniline
• IUPAC Traditional name: 2-[(1E)-(hydroxyimino)(phenyl)methyl]aniline
• Synonyms: (E)-(2-AMinophenyl)(phenyl)Methanone oxiMe

Database IDs

• CAS Number: 15185-37-2

CALCULATED PROPERTIES

• Acid pKa: 9.630851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6112692
• LogD (pH = 7.4): 2.6105824
• Log P: 2.6131527
• Molar Refractivity: 65.1556 cm^3
• Polarizability: 24.30703 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%