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

• ChemBase ID: 175167
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1ccc(c(c1)C(O)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C(O)C
• InChI: InChI=1S/C8H9NO3/c1-6(10)7-4-2-3-5-8(7)9(11)12/h2-6,10H,1H3
• InChIKey: DSDBYQDNNWCLHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(2-nitrophenyl)ethanol
• Synonyms: α-Methyl-2-nitrobenzyl Alcohol; 1-(2-Nitrophenyl)ethyl Alcohol; α-Methyl-2-nitro-benzenemethanol; (R,S)-1-(2-Nitrophenyl)ethanol; 1-(2-nitrophenyl)ethan-1-ol

Database IDs

• CAS Number: 3205-25-2
• MDL Number: MFCD02683380
• PubChem SID: 164231077
• PubChem CID: 97851

CALCULATED PROPERTIES

• Acid pKa: 14.27627
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5624553
• LogD (pH = 7.4): 1.5624552
• Log P: 1.5624553
• Molar Refractivity: 44.6174 cm^3
• Polarizability: 16.517275 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Methanol
• Apperance: Yellow Oil
• Boiling Point: 106-107°C 1mmHg.
• Hydrophobicity(logP): 1.076

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 95%