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

• ChemBase ID: 802011
• Molecular Formular: C6H4BClF2O2
• Molecular Mass: 192.3555664
• Monoisotopic Mass: 191.99609389
• SMILES: B(O)(O)c1cc(c(c(c1)F)F)Cl
• Canonical SMILES: OB(c1cc(F)c(c(c1)Cl)F)O
• InChI: InChI=1S/C6H4BClF2O2/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,11-12H
• InChIKey: SKVAJRYSVMMITI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4,5-difluorophenyl)boronic acid
• IUPAC Traditional name: 3-chloro-4,5-difluorophenylboronic acid
• Synonyms: (3-CHLORO-4,5-DIFLUOROPHENYL)BORONIC ACID

Database IDs

• CAS Number: 925910-42-5

CALCULATED PROPERTIES

• Acid pKa: 8.555037
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4364197
• LogD (pH = 7.4): 2.4075794
• Log P: 2.4368
• Molar Refractivity: 35.8411 cm^3
• Polarizability: 15.052074 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%