(3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid

• ChemBase ID: 291464
• Molecular Formular: C7H8BClO4
• Molecular Mass: 202.40002
• Monoisotopic Mass: 202.02041682
• SMILES: COc1c(O)c(Cl)cc(B(O)O)c1
• Canonical SMILES: COc1cc(cc(c1O)Cl)B(O)O
• InChI: InChI=1S/C7H8BClO4/c1-13-6-3-4(8(11)12)2-5(9)7(6)10/h2-3,10-12H,1H3
• InChIKey: MHYWXPHADPZFNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-hydroxy-5-methoxyphenyl)boronic acid
• IUPAC Traditional name: 3-chloro-4-hydroxy-5-methoxyphenylboronic acid
• Synonyms: (3-Chloro-4-hydroxy-5-methoxyphenyl)boronic acid

Database IDs

• CAS Number: 919496-57-4
• MDL Number: MFCD15143481
• PubChem SID: 180676995
• PubChem CID: 53216587

CALCULATED PROPERTIES

• Acid pKa: 7.7024865
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.617991
• LogD (pH = 7.4): 1.44225
• Log P: 1.6207
• Molar Refractivity: 43.8524 cm^3
• Polarizability: 18.64242 Å^3
• Polar Surface Area: 69.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%