{4-[2-(formyloxy)ethyl]-2-nitrophenyl}boronic acid

• ChemBase ID: 298280
• Molecular Formular: C9H10BNO6
• Molecular Mass: 238.9898
• Monoisotopic Mass: 239.06011745
• SMILES: B(c1ccc(cc1[N+](=O)[O-])CCOC=O)(O)O
• Canonical SMILES: O=COCCc1ccc(c(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C9H10BNO6/c12-6-17-4-3-7-1-2-8(10(13)14)9(5-7)11(15)16/h1-2,5-6,13-14H,3-4H2
• InChIKey: CHKRVBSHOMGHCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[2-(formyloxy)ethyl]-2-nitrophenyl}boronic acid
• IUPAC Traditional name: 4-[2-(formyloxy)ethyl]-2-nitrophenylboronic acid
• Synonyms: Ethyl 4-borono-3-nitrobenzoate; 4-Ethoxycarbonyl-2-nitrobenzeneboronic acid; 4-乙氧基羰基-2-硝基苯硼酸

Database IDs

• CAS Number: 5785-70-6
• MDL Number: MFCD02179460
• PubChem SID: 180683811
• PubChem CID: 73995451

CALCULATED PROPERTIES

• Acid pKa: 7.817615
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3354262
• LogD (pH = 7.4): 1.1973861
• Log P: 1.3375
• Molar Refractivity: 53.1559 cm^3
• Polarizability: 21.829062 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-118°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• 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%