(3-cyano-2,4-difluorophenyl)boronic acid

• ChemBase ID: 32596
• Molecular Formular: C7H4BF2NO2
• Molecular Mass: 182.9199664
• Monoisotopic Mass: 183.03031521
• SMILES: c1(c(c(c(cc1)F)C#N)F)B(O)O
• Canonical SMILES: N#Cc1c(F)ccc(c1F)B(O)O
• InChI: InChI=1S/C7H4BF2NO2/c9-6-2-1-5(8(12)13)7(10)4(6)3-11/h1-2,12-13H
• InChIKey: VQEKFJVJHSVFTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-cyano-2,4-difluorophenyl)boronic acid
• IUPAC Traditional name: 3-cyano-2,4-difluorophenylboronic acid
• Synonyms: 2,4-Difluoro-3-cyanophenylboronic acid

Database IDs

• CAS Number: 871940-31-7
• MDL Number: MFCD12026699
• PubChem SID: 160995903
• PubChem CID: 44558118

CALCULATED PROPERTIES

• Acid pKa: 8.146214
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7328256
• LogD (pH = 7.4): 1.6624808
• Log P: 1.7338
• Molar Refractivity: 36.7579 cm^3
• Polarizability: 14.912473 Å^3
• Polar Surface Area: 64.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%