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

• ChemBase ID: 259906
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [N+](=O)(c1ccc(cc1)C(O)C)[O-]
• Canonical SMILES: CC(c1ccc(cc1)[N+](=O)[O-])O
• InChI: InChI=1S/C8H9NO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6,10H,1H3
• InChIKey: CRJFHXYELTYDSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: 1-(4-nitrophenyl)ethanol
• Synonyms: 1-(4-nitrophenyl)ethan-1-ol

Database IDs

• CAS Number: 6531-13-1
• MDL Number: MFCD00024762
• PubChem SID: 164315816
• PubChem CID: 592376

CALCULATED PROPERTIES

• Acid pKa: 14.609081
• 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: 16.516752 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.156

Product Information

• Purity: 95%