(2-chloro-4-formylphenyl)boronic acid

• ChemBase ID: 292017
• Molecular Formular: C7H6BClO3
• Molecular Mass: 184.38474
• Monoisotopic Mass: 184.00985213
• SMILES: O=Cc1ccc(B(O)O)c(Cl)c1
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C7H6BClO3/c9-7-3-5(4-10)1-2-6(7)8(11)12/h1-4,11-12H
• InChIKey: TYNMABPNFSBKDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-4-formylphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-4-formylphenylboronic acid
• Synonyms: (2-Chloro-4-formylphenyl)boronic acid

Database IDs

• CAS Number: 1063712-34-4
• MDL Number: MFCD18311828
• PubChem SID: 180677548
• PubChem CID: 53216420

CALCULATED PROPERTIES

• Acid pKa: 8.249958
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8325325
• LogD (pH = 7.4): 1.7761905
• Log P: 1.8333
• Molar Refractivity: 41.9923 cm^3
• Polarizability: 17.358675 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%