4-[(1E)-(hydroxyimino)methyl]benzoic acid

• ChemBase ID: 233161
• Molecular Formular: C8H7NO3
• Molecular Mass: 165.14608
• Monoisotopic Mass: 165.04259309
• SMILES: C(=O)(c1ccc(/C=N/O)cc1)O
• Canonical SMILES: O/N=C/c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H7NO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,12H,(H,10,11)/b9-5+
• InChIKey: UYCPLAQBBAOCGQ-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1E)-(hydroxyimino)methyl]benzoic acid
• IUPAC Traditional name: 4-[(1E)-(hydroxyimino)methyl]benzoic acid
• Synonyms: 4-[(hydroxyimino)methyl]benzoic acid

Database IDs

• MDL Number: MFCD03412411
• PubChem SID: 164289071
• PubChem CID: 6905957

CALCULATED PROPERTIES

• Acid pKa: 3.9319093
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22646466
• LogD (pH = 7.4): -1.8760779
• Log P: 1.3528109
• Molar Refractivity: 43.7199 cm^3
• Polarizability: 15.94544 Å^3
• Polar Surface Area: 69.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.732

Product Information

• Purity: 95%