(3-chloro-4-methoxy-5-methylphenyl)boronic acid

• ChemBase ID: 91462
• Molecular Formular: C8H10BClO3
• Molecular Mass: 200.4272
• Monoisotopic Mass: 200.04115226
• SMILES: B(c1cc(c(c(c1)Cl)OC)C)(O)O
• Canonical SMILES: COc1c(C)cc(cc1Cl)B(O)O
• InChI: InChI=1S/C8H10BClO3/c1-5-3-6(9(11)12)4-7(10)8(5)13-2/h3-4,11-12H,1-2H3
• InChIKey: KTMAQAZAWBZDNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-methoxy-5-methylphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-4-methoxy-5-methylphenylboronic acid
• Synonyms: 3-Chloro-4-methoxy-5-methylbenzeneboronic acid

Database IDs

• MDL Number: MFCD04039009
• PubChem SID: 162078161
• PubChem CID: 4197350

CALCULATED PROPERTIES

• Acid pKa: 8.809521
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3720882
• LogD (pH = 7.4): 2.3557954
• Log P: 2.3723
• Molar Refractivity: 46.9127 cm^3
• Polarizability: 19.735044 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%