benzylboronic acid

• ChemBase ID: 66786
• Molecular Formular: C7H9BO2
• Molecular Mass: 135.95616
• Monoisotopic Mass: 136.06955993
• SMILES: C(c1ccccc1)B(O)O
• Canonical SMILES: OB(Cc1ccccc1)O
• InChI: InChI=1S/C7H9BO2/c9-8(10)6-7-4-2-1-3-5-7/h1-5,9-10H,6H2
• InChIKey: HBWDWGMBZIFBQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzylboronic acid
• IUPAC Traditional name: benzylboronic acid
• Synonyms: Benzylboronic acid 96%; Benzylboronic acid

Database IDs

• CAS Number: 4463-42-7
• MDL Number: MFCD01114673
• PubChem SID: 162032522
• PubChem CID: 11320956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5952811
• LogD (pH = 7.4): 1.5784563
• Log P: 1.5955
• Molar Refractivity: 35.6045 cm^3
• Polarizability: 15.394252 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 8.795205

PROPERTIES

Physical Property

• Melting Point: 161°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%