[3-(chloromethyl)phenyl]boronic acid

• ChemBase ID: 75507
• Molecular Formular: C7H8BClO2
• Molecular Mass: 170.40122
• Monoisotopic Mass: 170.03058758
• SMILES: B(c1cc(ccc1)CCl)(O)O
• Canonical SMILES: ClCc1cccc(c1)B(O)O
• InChI: InChI=1S/C7H8BClO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4,10-11H,5H2
• InChIKey: JUDDUYGFBWZTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(chloromethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(chloromethyl)phenylboronic acid
• Synonyms: 3-(Chloromethyl)benzeneboronic acid 98%

Database IDs

• MDL Number: MFCD09475872
• PubChem SID: 162040425
• PubChem CID: 44118569

CALCULATED PROPERTIES

• Acid pKa: 8.73133
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2509465
• LogD (pH = 7.4): 2.2315123
• Log P: 2.2512
• Molar Refractivity: 40.4704 cm^3
• Polarizability: 17.197937 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Lachrymatory