[4-(methoxycarbonyl)-2-nitrophenyl]boronic acid

• ChemBase ID: 32882
• Molecular Formular: C8H8BNO6
• Molecular Mass: 224.96322
• Monoisotopic Mass: 225.04446738
• SMILES: c1(c(cc(cc1)C(=O)OC)[N+](=O)[O-])B(O)O
• Canonical SMILES: COC(=O)c1ccc(c(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C8H8BNO6/c1-16-8(11)5-2-3-6(9(12)13)7(4-5)10(14)15/h2-4,12-13H,1H3
• InChIKey: SFEJGHJCGQNFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methoxycarbonyl)-2-nitrophenyl]boronic acid
• IUPAC Traditional name: 4-(methoxycarbonyl)-2-nitrophenylboronic acid
• Synonyms: 4-(Methoxycarbonyl)-2-nitrobenzeneboronic acid; 4-Methoxycarbonyl-2-nitrophenylboronic acid; methyl 4-(dihydroxyboranyl)-3-nitrobenzoate; Methyl 4-borono-3-nitrobenzoate; 4-Methoxycarbonyl-2-nitrophenylboronic acid; 4-Methoxycarbonyl-2-nitrobenzeneboronic acid; 4-甲氧基羰基-2-硝基苯硼酸

Database IDs

• CAS Number: 85107-55-7
• MDL Number: MFCD01632202
• PubChem SID: 160996189
• PubChem CID: 2773493

CALCULATED PROPERTIES

• Acid pKa: 7.6170278
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7377133
• LogD (pH = 7.4): 1.5354474
• Log P: 1.741
• Molar Refractivity: 48.9493 cm^3
• Polarizability: 19.99065 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 160-171°C
• Hydrophobicity(logP): 1.307

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: false; 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%; 97%; 98%