2-(4-nitrophenyl)(2H4)ethan-1-ol

• ChemBase ID: 175313
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1c(ccc(c1)CCO)[N+](=O)[O-]
• Canonical SMILES: OCCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,10H,5-6H2
• InChIKey: IKMXRUOZUUKSON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitrophenyl)(^2H₄)ethan-1-ol
• IUPAC Traditional name: 2-(4-nitrophenyl)(^2H₄)ethanol
• Synonyms: 1-(2-Hydroxyethyl)-4-nitrobenzene-d4; 2-(4-Nitrophenyl)-1-ethanol-d4; 2-(4-Nitrophenyl)ethanol-d4; 2-(4-Nitrophenyl)ethyl Alcohol-d4; 2-(p-Nitrophenyl)ethanol-d4; 4-Nitrobenzeneethanol-d4; 4-Nitrophenethanol-d4; 4-Nitrophenethyl Alcohol-d4; NSC 55519-d4; p-Nitrophenethyl Alcohol-d4; p-Nitrophenylethyl Alcohol C-d4; p-Nitrophenethyl Alcohol-d4

Database IDs

• PubChem SID: 164231223
• PubChem CID: 71751083

CALCULATED PROPERTIES

• Acid pKa: 15.799518
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4345415
• LogD (pH = 7.4): 1.4345415
• Log P: 1.4345415
• Molar Refractivity: 44.9536 cm^3
• Polarizability: 16.522451 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Orange Solid