(2-fluoro-3-nitrophenyl)boronic acid

• ChemBase ID: 169158
• Molecular Formular: C6H5BFNO4
• Molecular Mass: 184.9176032
• Monoisotopic Mass: 185.02956627
• SMILES: c1(cccc(c1F)B(O)O)[N+](=O)[O-]
• Canonical SMILES: OB(c1cccc(c1F)[N+](=O)[O-])O
• InChI: InChI=1S/C6H5BFNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3,10-11H
• InChIKey: NGSOFYUHJLGRFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-fluoro-3-nitrophenyl)boronic acid
• IUPAC Traditional name: 2-fluoro-3-nitrophenylboronic acid
• Synonyms: B-(2-Fluoro-3-nitrophenyl)boronic Acid; 2-Fluoro-3-nitrophenylboronic Acid

Database IDs

• CAS Number: 1150114-29-6
• PubChem SID: 162263290
• PubChem CID: 46738914

CALCULATED PROPERTIES

• Acid pKa: 7.969928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7314386
• LogD (pH = 7.4): 1.629809
• Log P: 1.7329
• Molar Refractivity: 38.1446 cm^3
• Polarizability: 15.286189 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F594850

A phenylboronic acid derivative.