4-chloro-2-[(hydroxyimino)(phenyl)methyl]aniline

• ChemBase ID: 112216
• Molecular Formular: C13H11ClN2O
• Molecular Mass: 246.69224
• Monoisotopic Mass: 246.05599066
• SMILES: Nc1c(cc(Cl)cc1)/C(=N/O)/c1ccccc1
• Canonical SMILES: O/N=C(/c1cc(Cl)ccc1N)\c1ccccc1
• InChI: InChI=1S/C13H11ClN2O/c14-10-6-7-12(15)11(8-10)13(16-17)9-4-2-1-3-5-9/h1-8,17H,15H2
• InChIKey: GCAVNCINXJNLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(hydroxyimino)(phenyl)methyl]aniline
• IUPAC Traditional name: 4-chloro-2-[(hydroxyimino)(phenyl)methyl]aniline
• Synonyms: 2-AMINO-5-CHLOROBENZOPHENEONE OXIME

Database IDs

• CAS Number: 18097-52-4
• PubChem SID: 162097286
• PubChem CID: 5398630

CALCULATED PROPERTIES

• Acid pKa: 9.487939
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2168372
• LogD (pH = 7.4): 3.213673
• Log P: 3.2171974
• Molar Refractivity: 69.9604 cm^3
• Polarizability: 26.145071 Å^3
• Polar Surface Area: 58.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05222957

MP Biomedicals Rare Chemical collection