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

• ChemBase ID: 293370
• Molecular Formular: C7H7BClFO3
• Molecular Mass: 204.3910832
• Monoisotopic Mass: 204.01608038
• SMILES: COc1c(Cl)c(B(O)O)ccc1F
• Canonical SMILES: COc1c(F)ccc(c1Cl)B(O)O
• InChI: InChI=1S/C7H7BClFO3/c1-13-7-5(10)3-2-4(6(7)9)8(11)12/h2-3,11-12H,1H3
• InChIKey: JJCNIMMFMDOIAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 943831-11-6
• PubChem SID: 180678901
• PubChem CID: 68809447

CALCULATED PROPERTIES

• Acid pKa: 8.381887
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0440335
• LogD (pH = 7.4): 2.0017474
• Log P: 2.0446
• Molar Refractivity: 42.0879 cm^3
• Polarizability: 17.7728 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%