[3-(formyloxy)phenyl]boronic acid

• ChemBase ID: 286893
• Molecular Formular: C7H7BO4
• Molecular Mass: 165.93908
• Monoisotopic Mass: 166.0437391
• SMILES: O=COc1cc(B(O)O)ccc1
• Canonical SMILES: O=COc1cccc(c1)B(O)O
• InChI: InChI=1S/C7H7BO4/c9-5-12-7-3-1-2-6(4-7)8(10)11/h1-5,10-11H
• InChIKey: CGKZLXUMUJKVPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(formyloxy)phenyl]boronic acid
• IUPAC Traditional name: 3-(formyloxy)phenylboronic acid
• Synonyms: (3-Formyloxyphenyl)boronic acid

Database IDs

• CAS Number: 25487-66-5
• MDL Number: MFCD00036833
• PubChem SID: 180672424
• PubChem CID: 117526

CALCULATED PROPERTIES

• Acid pKa: 8.627929
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0369784
• LogD (pH = 7.4): 1.0124682
• Log P: 1.0373
• Molar Refractivity: 37.2454 cm^3
• Polarizability: 16.154032 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%