[4-(4-fluoro-2-nitrophenoxy)phenyl]boronic acid

• ChemBase ID: 100153
• Molecular Formular: C12H9BFNO5
• Molecular Mass: 277.0129632
• Monoisotopic Mass: 277.05578101
• SMILES: O(c1ccc(cc1)B(O)O)c1c(cc(cc1)F)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(c(c1)[N+](=O)[O-])Oc1ccc(cc1)B(O)O
• InChI: InChI=1S/C12H9BFNO5/c14-9-3-6-12(11(7-9)15(18)19)20-10-4-1-8(2-5-10)13(16)17/h1-7,16-17H
• InChIKey: SAOPFWUHFIYTSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-fluoro-2-nitrophenoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(4-fluoro-2-nitrophenoxy)phenylboronic acid
• Synonyms: 4-Boronophenyl 4-fluoro-2-nitrophenyl ether; 4-(4-Fluoro-2-nitrophenoxy)benzeneboronic acid; (4-(4-Fluoro-2-nitrophenoxy)phenyl)boronic acid

Database IDs

• CAS Number: 957062-59-8
• MDL Number: MFCD09800895
• PubChem SID: 162087765
• PubChem CID: 45933774

CALCULATED PROPERTIES

• Acid pKa: 8.82231
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1616945
• LogD (pH = 7.4): 3.1458657
• Log P: 3.1619
• Molar Refractivity: 63.3812 cm^3
• Polarizability: 25.50008 Å^3
• Polar Surface Area: 92.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%