(4-chloro-3,5-difluorophenyl)boronic acid

• ChemBase ID: 291085
• Molecular Formular: C6H4BClF2O2
• Molecular Mass: 192.3555664
• Monoisotopic Mass: 191.99609389
• SMILES: Fc1c(Cl)c(F)cc(B(O)O)c1
• Canonical SMILES: OB(c1cc(F)c(c(c1)F)Cl)O
• InChI: InChI=1S/C6H4BClF2O2/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,11-12H
• InChIKey: QFZAPMPDGUNQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-chloro-3,5-difluorophenyl)boronic acid
• IUPAC Traditional name: 4-chloro-3,5-difluorophenylboronic acid
• Synonyms: (4-Chloro-3,5-difluorophenyl)boronic acid

Database IDs

• CAS Number: 864759-63-7
• PubChem SID: 180676616
• PubChem CID: 17750043

CALCULATED PROPERTIES

• Acid pKa: 8.465695
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4363327
• LogD (pH = 7.4): 2.4011712
• Log P: 2.4368
• Molar Refractivity: 35.8411 cm^3
• Polarizability: 15.079444 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%