(2-chloro-6-fluoro-3-methoxyphenyl)boronic acid

• ChemBase ID: 32668
• Molecular Formular: C7H7BClFO3
• Molecular Mass: 204.3910832
• Monoisotopic Mass: 204.01608038
• SMILES: c1(c(c(ccc1F)OC)Cl)B(O)O
• Canonical SMILES: COc1ccc(c(c1Cl)B(O)O)F
• InChI: InChI=1S/C7H7BClFO3/c1-13-5-3-2-4(10)6(7(5)9)8(11)12/h2-3,11-12H,1H3
• InChIKey: DBGNLKDIFHCCCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloro-6-fluoro-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 2-chloro-6-fluoro-3-methoxyphenylboronic acid
• Synonyms: 2-Chloro-3-methoxy-6-fluorophenylboronic acid

Database IDs

• MDL Number: MFCD09972096
• PubChem SID: 160995975
• PubChem CID: 44558148

CALCULATED PROPERTIES

• Acid pKa: 7.7996707
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.042439
• LogD (pH = 7.4): 1.8994458
• Log P: 2.0446
• Molar Refractivity: 42.0879 cm^3
• Polarizability: 17.774418 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false