[4-(2-nitroethyl)phenyl]boronic acid

• ChemBase ID: 89743
• Molecular Formular: C8H10BNO4
• Molecular Mass: 194.9803
• Monoisotopic Mass: 195.07028821
• SMILES: B(c1ccc(cc1)CC[N+](=O)[O-])(O)O
• Canonical SMILES: OB(c1ccc(cc1)CC[N+](=O)[O-])O
• InChI: InChI=1S/C8H10BNO4/c11-9(12)8-3-1-7(2-4-8)5-6-10(13)14/h1-4,11-12H,5-6H2
• InChIKey: AJJHOWDNLQDXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-nitroethyl)phenyl]boronic acid
• IUPAC Traditional name: 4-(2-nitroethyl)phenylboronic acid
• Synonyms: 4-(2-Nitroethyl)benzeneboronic acid 96%

Database IDs

• MDL Number: MFCD09258738
• PubChem SID: 162076599
• PubChem CID: 44119581

CALCULATED PROPERTIES

• Acid pKa: 8.3203125
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9114453
• LogD (pH = 7.4): 1.8616672
• Log P: 1.9121
• Molar Refractivity: 46.5007 cm^3
• Polarizability: 19.158539 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant