(3-chloro-2,6-difluorophenyl)boronic acid

• ChemBase ID: 12393
• Molecular Formular: C6H4BClF2O2
• Molecular Mass: 192.3555664
• Monoisotopic Mass: 191.99609389
• SMILES: c1cc(c(c(c1F)B(O)O)F)Cl
• Canonical SMILES: OB(c1c(F)ccc(c1F)Cl)O
• InChI: InChI=1S/C6H4BClF2O2/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2,11-12H
• InChIKey: ZSMAOKOKSOKHOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2,6-difluorophenyl)boronic acid
• IUPAC Traditional name: 3-chloro-2,6-difluorophenylboronic acid
• Synonyms: 3-Chloro-2,6-difluorophenylboronic acid

Database IDs

• CAS Number: 1031226-45-5
• MDL Number: MFCD04038753
• PubChem SID: 160975700
• PubChem CID: 3862936

CALCULATED PROPERTIES

• Acid pKa: 7.5959573
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4333506
• LogD (pH = 7.4): 2.2231925
• Log P: 2.4368
• Molar Refractivity: 35.8411 cm^3
• Polarizability: 15.052088 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%