{4-[(1E)-(hydroxyimino)methyl]phenyl}boronic acid

• ChemBase ID: 65276
• Molecular Formular: C7H8BNO3
• Molecular Mass: 164.95432
• Monoisotopic Mass: 165.05972352
• SMILES: c1cc(ccc1/C=N/O)B(O)O
• Canonical SMILES: O/N=C/c1ccc(cc1)B(O)O
• InChI: InChI=1S/C7H8BNO3/c10-8(11)7-3-1-6(2-4-7)5-9-12/h1-5,10-12H/b9-5+
• InChIKey: BHSGANPJSINVBL-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(1E)-(hydroxyimino)methyl]phenyl}boronic acid
• IUPAC Traditional name: 4-[(1E)-(hydroxyimino)methyl]phenylboronic acid
• Synonyms: 4-(Hydroxyimino)methylphenylboronic acid

Database IDs

• CAS Number: 179942-51-9
• MDL Number: MFCD04039325
• PubChem SID: 162031015
• PubChem CID: 57497238

CALCULATED PROPERTIES

• Acid pKa: 7.387804
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2709434
• LogD (pH = 7.4): 0.96578115
• Log P: 1.2766
• Molar Refractivity: 41.0092 cm^3
• Polarizability: 16.792547 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%