{3-[(benzyloxy)carbonyl]-5-nitrophenyl}boronic acid

• ChemBase ID: 74677
• Molecular Formular: C14H12BNO6
• Molecular Mass: 301.05918
• Monoisotopic Mass: 301.07576751
• SMILES: [N+](=O)(c1cc(cc(c1)B(O)O)C(=O)OCc1ccccc1)[O-]
• Canonical SMILES: OB(c1cc(cc(c1)[N+](=O)[O-])C(=O)OCc1ccccc1)O
• InChI: InChI=1S/C14H12BNO6/c17-14(22-9-10-4-2-1-3-5-10)11-6-12(15(18)19)8-13(7-11)16(20)21/h1-8,18-19H,9H2
• InChIKey: YDPDKQXYZBUILB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(benzyloxy)carbonyl]-5-nitrophenyl}boronic acid
• IUPAC Traditional name: 3-[(benzyloxy)carbonyl]-5-nitrophenylboronic acid
• Synonyms: (3-Benzyloxycarbonyl-5-nitrophenyl)boronic acid; 3-Benzyloxycarbonyl-5-nitrophenylboronic acid; Benzyl 3-borono-5-nitrobenzoate; 3-Benzyloxycarbonyl-5-nitrobenzeneboronic acid; 3-苄氧基羰基-5-硝基苯硼酸

Database IDs

• CAS Number: 380430-62-6
• MDL Number: MFCD03411934
• PubChem SID: 162039596
• PubChem CID: 2773247

CALCULATED PROPERTIES

• Acid pKa: 8.207237
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.5167532
• LogD (pH = 7.4): 3.4549992
• Log P: 3.5176
• Molar Refractivity: 73.5619 cm^3
• Polarizability: 29.4587 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-148°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 98%