(4,5-difluoro-2-nitrophenyl)boronic acid

• ChemBase ID: 288597
• Molecular Formular: C6H4BF2NO4
• Molecular Mass: 202.9080664
• Monoisotopic Mass: 203.02014445
• SMILES: O=[N+](c1cc(F)c(F)cc1B(O)O)[O-]
• Canonical SMILES: OB(c1cc(F)c(cc1[N+](=O)[O-])F)O
• InChI: InChI=1S/C6H4BF2NO4/c8-4-1-3(7(11)12)6(10(13)14)2-5(4)9/h1-2,11-12H
• InChIKey: CAHNMXZHYNLNCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4,5-difluoro-2-nitrophenyl)boronic acid
• IUPAC Traditional name: 4,5-difluoro-2-nitrophenylboronic acid
• Synonyms: (4,5-Difluoro-2-nitrophenyl)boronic acid

Database IDs

• CAS Number: 1150114-59-2
• PubChem SID: 180674128
• PubChem CID: 46739425

CALCULATED PROPERTIES

• Acid pKa: 7.703239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8697033
• LogD (pH = 7.4): 1.6975147
• Log P: 1.8724
• Molar Refractivity: 37.3568 cm^3
• Polarizability: 15.170058 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%