(3,4-difluoro-5-nitrophenyl)boronic acid

• ChemBase ID: 813255
• Molecular Formular: C6H4BF2NO4
• Molecular Mass: 202.9080664
• Monoisotopic Mass: 203.02014445
• SMILES: B(O)(O)c1cc(c(c(c1)[N+](=O)[O-])F)F
• Canonical SMILES: OB(c1cc(F)c(c(c1)[N+](=O)[O-])F)O
• InChI: InChI=1S/C6H4BF2NO4/c8-4-1-3(7(11)12)2-5(6(4)9)10(13)14/h1-2,11-12H
• InChIKey: NUMAMIBIFPKICQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-difluoro-5-nitrophenyl)boronic acid
• IUPAC Traditional name: 3,4-difluoro-5-nitrophenylboronic acid
• Synonyms: 3,4-DIFLUORO-5-NITROPHENYLBORONIC ACID

Database IDs

• CAS Number: 1072952-06-7

CALCULATED PROPERTIES

• Acid pKa: 8.303341
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8717213
• LogD (pH = 7.4): 1.8215325
• Log P: 1.8724
• Molar Refractivity: 37.3568 cm^3
• Polarizability: 15.168183 Å^3
• Polar Surface Area: 83.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%