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

• ChemBase ID: 264917
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: [N+](=O)(c1ccc(cc1)[C@@H](O)C)[O-]
• Canonical SMILES: C[C@@H](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/t6-/m0/s1
• InChIKey: CRJFHXYELTYDSG-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11046355
• PubChem SID: 164320827
• PubChem CID: 9815318

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%