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

• ChemBase ID: 75814
• Molecular Formular: C12H10BNO5
• Molecular Mass: 259.0225
• Monoisotopic Mass: 259.06520283
• SMILES: O(c1ccc(cc1)B(O)O)c1c(cccc1)[N+](=O)[O-]
• Canonical SMILES: OB(c1ccc(cc1)Oc1ccccc1[N+](=O)[O-])O
• InChI: InChI=1S/C12H10BNO5/c15-13(16)9-5-7-10(8-6-9)19-12-4-2-1-3-11(12)14(17)18/h1-8,15-16H
• InChIKey: COFSQPXQXYCXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-nitrophenoxy)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-nitrophenoxy)phenylboronic acid
• Synonyms: 4-(2-Nitrophenoxy)benzeneboronic acid

Database IDs

• MDL Number: MFCD09878332
• PubChem SID: 162040732
• PubChem CID: 44118634

CALCULATED PROPERTIES

• Acid pKa: 8.825627
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.022196
• LogD (pH = 7.4): 3.0064855
• Log P: 3.0224
• Molar Refractivity: 64.169 cm^3
• Polarizability: 25.750986 Å^3
• Polar Surface Area: 95.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant