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

• ChemBase ID: 32856
• Molecular Formular: C9H10BNO6
• Molecular Mass: 238.9898
• Monoisotopic Mass: 239.06011745
• SMILES: c1(c(cc(cc1)C(=O)OCC)[N+](=O)[O-])B(O)O
• Canonical SMILES: CCOC(=O)c1ccc(c(c1)[N+](=O)[O-])B(O)O
• InChI: InChI=1S/C9H10BNO6/c1-2-17-9(12)6-3-4-7(10(13)14)8(5-6)11(15)16/h3-5,13-14H,2H2,1H3
• InChIKey: GCDAYMSNTGTFDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(ethoxycarbonyl)-2-nitrophenyl]boronic acid
• IUPAC Traditional name: 4-(ethoxycarbonyl)-2-nitrophenylboronic acid
• Synonyms: 4-(Ethoxycarbonyl)-2-nitrobenzeneboronic acid; 4-Ethoxycarbonyl-2-nitrophenylboronic acid

Database IDs

• CAS Number: 5785-70-6
• MDL Number: MFCD02179460
• PubChem SID: 160996163
• PubChem CID: 2773403

CALCULATED PROPERTIES

• Acid pKa: 7.6164737
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0802093
• LogD (pH = 7.4): 1.8777375
• Log P: 2.0835
• Molar Refractivity: 53.6979 cm^3
• Polarizability: 21.805681 Å^3
• Polar Surface Area: 109.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%