3-[(1E)-(hydroxyimino)methyl]phenol

• ChemBase ID: 23590
• Molecular Formular: C7H7NO2
• Molecular Mass: 137.13598
• Monoisotopic Mass: 137.04767847
• SMILES: N(=C\c1cc(O)ccc1)/O
• Canonical SMILES: O/N=C/c1cccc(c1)O
• InChI: InChI=1S/C7H7NO2/c9-7-3-1-2-6(4-7)5-8-10/h1-5,9-10H/b8-5+
• InChIKey: IIEZCGOWIADGFY-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1E)-(hydroxyimino)methyl]phenol
• IUPAC Traditional name: 3-[(1E)-(hydroxyimino)methyl]phenol
• Synonyms: 3-Hydroxybenzaldehyde oxime

Database IDs

• CAS Number: 22241-18-5
• MDL Number: MFCD01198857
• PubChem SID: 160986897
• PubChem CID: 9603073

CALCULATED PROPERTIES

• Acid pKa: 8.008914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3900766
• LogD (pH = 7.4): 1.2962064
• Log P: 1.3916626
• Molar Refractivity: 38.4446 cm^3
• Polarizability: 14.185249 Å^3
• Polar Surface Area: 52.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false