(2-chloro-3-methoxyphenyl)boronic acid

• ChemBase ID: 294802
• Molecular Formular: C7H8BClO3
• Molecular Mass: 186.40062
• Monoisotopic Mass: 186.0255022
• SMILES: COc1c(Cl)c(B(O)O)ccc1
• Canonical SMILES: COc1cccc(c1Cl)B(O)O
• InChI: InChI=1S/C7H8BClO3/c1-12-6-4-2-3-5(7(6)9)8(10)11/h2-4,10-11H,1H3
• InChIKey: ZDWONVAXOXYOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-3-methoxyphenylboronic acid
• Synonyms: (2-Chloro-3-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 854778-30-6
• MDL Number: MFCD12913933
• PubChem SID: 180680333
• PubChem CID: 46738917

CALCULATED PROPERTIES

• Acid pKa: 8.333013
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.904466
• LogD (pH = 7.4): 1.8574123
• Log P: 1.9051
• Molar Refractivity: 41.8715 cm^3
• Polarizability: 17.987165 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%