[3-(ethoxycarbonyl)-5-nitrophenyl]boronic acid

• ChemBase ID: 74768
• Molecular Formular: C9H10BNO6
• Molecular Mass: 238.9898
• Monoisotopic Mass: 239.06011745
• SMILES: O=C(c1cc(cc(c1)B(O)O)[N+](=O)[O-])OCC
• Canonical SMILES: CCOC(=O)c1cc(cc(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-7(10(13)14)5-8(4-6)11(15)16/h3-5,13-14H,2H2,1H3
• InChIKey: JTIBFRZYCUDXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(ethoxycarbonyl)-5-nitrophenyl]boronic acid
• IUPAC Traditional name: 3-(ethoxycarbonyl)-5-nitrophenylboronic acid
• Synonyms: 3-(Ethoxycarbonyl)-5-nitrobenzeneboronic acid; (3-ETHOXYCARBONYL-5-NITROPHENYL)BORONIC ACID; Ethyl 3-borono-5-nitrobenzoate; 3-Ethoxycarbonyl-5-nitrobenzeneboronic acid; 3-乙氧基羰基-5-硝基苯硼酸

Database IDs

• CAS Number: 850568-37-5
• MDL Number: MFCD03788422
• PubChem SID: 162039686
• PubChem CID: 2773402

CALCULATED PROPERTIES

• Acid pKa: 8.207478
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0826538
• LogD (pH = 7.4): 2.0209315
• Log P: 2.0835
• Molar Refractivity: 53.6979 cm^3
• Polarizability: 21.801474 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-163°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: 97%; 98%