[3-(2-nitroethyl)phenyl]boronic acid

• ChemBase ID: 92751
• Molecular Formular: C8H10BNO4
• Molecular Mass: 194.9803
• Monoisotopic Mass: 195.07028821
• SMILES: B(c1cc(ccc1)CC[N+](=O)[O-])(O)O
• Canonical SMILES: [O-][N+](=O)CCc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H10BNO4/c11-9(12)8-3-1-2-7(6-8)4-5-10(13)14/h1-3,6,11-12H,4-5H2
• InChIKey: HOZJBURWRYFEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-nitroethyl)phenyl]boronic acid
• IUPAC Traditional name: 3-(2-nitroethyl)phenylboronic acid
• Synonyms: 3-(2-Nitroethyl)benzeneboronic acid

Database IDs

• MDL Number: MFCD09258757
• PubChem SID: 162079449
• PubChem CID: 44119798

CALCULATED PROPERTIES

• Acid pKa: 8.396497
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9115508
• LogD (pH = 7.4): 1.8695301
• Log P: 1.9121
• Molar Refractivity: 46.5007 cm^3
• Polarizability: 19.158571 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant