{2-chloro-5-[(1E)-(hydroxyimino)methyl]phenyl}boronic acid

• ChemBase ID: 65332
• Molecular Formular: C7H7BClNO3
• Molecular Mass: 199.39938
• Monoisotopic Mass: 199.02075117
• SMILES: c1(cc(c(cc1)Cl)B(O)O)/C=N/O
• Canonical SMILES: O/N=C/c1ccc(c(c1)B(O)O)Cl
• InChI: InChI=1S/C7H7BClNO3/c9-7-2-1-5(4-10-13)3-6(7)8(11)12/h1-4,11-13H/b10-4+
• InChIKey: NRFCKPJWQMVWJW-ONNFQVAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-chloro-5-[(1E)-(hydroxyimino)methyl]phenyl}boronic acid
• IUPAC Traditional name: 2-chloro-5-[(1E)-(hydroxyimino)methyl]phenylboronic acid
• Synonyms: 2-Chloro-5-(hydroxyiminomethyl)phenylboronic acid

Database IDs

• CAS Number: 1272412-67-5
• MDL Number: MFCD18782889
• PubChem SID: 162031071
• PubChem CID: 66521761

CALCULATED PROPERTIES

• Acid pKa: 7.0049543
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.781268
• LogD (pH = 7.4): 1.2319036
• Log P: 1.7946
• Molar Refractivity: 45.814 cm^3
• Polarizability: 18.723145 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: 97%