(4-chloro-3-methoxyphenyl)boronic acid

• ChemBase ID: 68993
• Molecular Formular: C7H8BClO3
• Molecular Mass: 186.40062
• Monoisotopic Mass: 186.0255022
• SMILES: c1(cc(c(cc1)Cl)OC)B(O)O
• Canonical SMILES: COc1cc(ccc1Cl)B(O)O
• InChI: InChI=1S/C7H8BClO3/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,10-11H,1H3
• InChIKey: DZNNRXURZJLARZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-3-methoxyphenylboronic acid
• Synonyms: 4-chloro-3-methoxyphenylboronic acid; (4-Chloro-3-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 89694-47-3
• MDL Number: MFCD01318965
• PubChem SID: 162034723
• PubChem CID: 23005377

CALCULATED PROPERTIES

• Acid pKa: 8.652102
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9047958
• LogD (pH = 7.4): 1.8815768
• Log P: 1.9051
• Molar Refractivity: 41.8715 cm^3
• Polarizability: 17.98346 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 231 - 233°C
• Hydrophobicity(logP): 2.137

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%