1-(3-nitrophenyl)ethan-1-ol

• ChemBase ID: 256689
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [N+](=O)(c1cc(C(O)C)ccc1)[O-]
• Canonical SMILES: CC(c1cccc(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H9NO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-6,10H,1H3
• InChIKey: FRPQAVXDUWMFCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(3-nitrophenyl)ethanol
• Synonyms: 1-(3-nitrophenyl)ethanol

Database IDs

• CAS Number: 5400-78-2
• MDL Number: MFCD00053608
• PubChem SID: 164312599
• PubChem CID: 223135

CALCULATED PROPERTIES

• Acid pKa: 14.516445
• 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: 16.516819 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%