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

• ChemBase ID: 290208
• Molecular Formular: C7H7BClFO3
• Molecular Mass: 204.3910832
• Monoisotopic Mass: 204.01608038
• SMILES: COc1c(F)c(B(O)O)ccc1Cl
• Canonical SMILES: COc1c(Cl)ccc(c1F)B(O)O
• InChI: InChI=1S/C7H7BClFO3/c1-13-7-5(9)3-2-4(6(7)10)8(11)12/h2-3,11-12H,1H3
• InChIKey: GDJCQSNQOHRAGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-2-fluoro-3-methoxyphenyl)boronic acid
• IUPAC Traditional name: 4-chloro-2-fluoro-3-methoxyphenylboronic acid
• Synonyms: (4-Chloro-2-fluoro-3-methoxyphenyl)boronic acid; 4-Chloro-2-fluoro-3-methoxyphenylboronic acid

Database IDs

• CAS Number: 944129-07-1
• MDL Number: MFCD17015742
• PubChem SID: 180675739
• PubChem CID: 44129706

CALCULATED PROPERTIES

• Acid pKa: 8.116605
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.043557
• LogD (pH = 7.4): 1.9686599
• Log P: 2.0446
• Molar Refractivity: 42.0879 cm^3
• Polarizability: 17.77073 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%