{4-[(benzyloxy)carbonyl]-2-nitrophenyl}boronic acid

• ChemBase ID: 89917
• Molecular Formular: C14H12BNO6
• Molecular Mass: 301.05918
• Monoisotopic Mass: 301.07576751
• SMILES: O=C(c1cc(c(cc1)B(O)O)[N+](=O)[O-])OCc1ccccc1
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])B(O)O)OCc1ccccc1
• InChI: InChI=1S/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-7-12(15(18)19)13(8-11)16(20)21/h1-8,18-19H,9H2
• InChIKey: WCPSHLUESXPJCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(benzyloxy)carbonyl]-2-nitrophenyl}boronic acid
• IUPAC Traditional name: 4-[(benzyloxy)carbonyl]-2-nitrophenylboronic acid
• Synonyms: 4-(Benzyloxycarbonyl)-2-nitrobenzeneboronic acid 95%

Database IDs

• CAS Number: 850568-58-0
• MDL Number: MFCD02179461
• PubChem SID: 162076772
• PubChem CID: 3860203

CALCULATED PROPERTIES

• Acid pKa: 7.674184
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5147173
• LogD (pH = 7.4): 3.3328202
• Log P: 3.5176
• Molar Refractivity: 74.5661 cm^3
• Polarizability: 29.463062 Å^3
• Polar Surface Area: 112.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-200°C

Safety Information

• Storage Warning: Irritant/Keep Cold