4-(dihydroxyboranyl)-3-nitrobenzoic acid

• ChemBase ID: 32837
• Molecular Formular: C7H6BNO6
• Molecular Mass: 210.93664
• Monoisotopic Mass: 211.02881732
• SMILES: c1(c(cc(cc1)C(=O)O)[N+](=O)[O-])B(O)O
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1B(O)O)C(=O)O
• InChI: InChI=1S/C7H6BNO6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,12-13H,(H,10,11)
• InChIKey: APBXPKJLXBBPQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dihydroxyboranyl)-3-nitrobenzoic acid
• IUPAC Traditional name: 4-(dihydroxyboranyl)-3-nitrobenzoic acid
• Synonyms: 4-Carboxy-2-nitrobenzeneboronic acid 97%; 4-Carboxy-2-nitrophenylboronic acid; 4-Borono-3-nitrobenzoic acid; 4-Carboxy-2-nitrobenzeneboronic acid; 4-Carboxy-2-nitrophenylboronic acid; 4-羧基-2-硝基苯硼酸

Database IDs

• CAS Number: 85107-54-6
• MDL Number: MFCD00448780
• PubChem SID: 160996144
• PubChem CID: 192216

CALCULATED PROPERTIES

• Acid pKa: 3.0604064
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.3093266
• LogD (pH = 7.4): -2.6029232
• Log P: 1.1093
• Molar Refractivity: 44.1802 cm^3
• Polarizability: 17.951475 Å^3
• Polar Surface Area: 120.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265-268°C; 265-268°C

Safety Information

• Storage Warning: IRRITANT; 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: 97%; 98%