2-nitro-1-phenylethan-1-ol

• ChemBase ID: 43001
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1cccc(c1)C(C[N+](=O)[O-])O
• Canonical SMILES: OC(c1ccccc1)C[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8,10H,6H2
• InChIKey: XUEWIQNQPBSCOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitro-1-phenylethan-1-ol
• IUPAC Traditional name: 2-nitro-1-phenylethanol
• Synonyms: 2-Nitro-1-phenyl-1-ethanol; 2-Nitro-1-phenylethan-1-ol; alpha-(Nitromethyl)benzyl alcohol

Database IDs

• CAS Number: 15990-45-1
• MDL Number: MFCD00854219
• PubChem SID: 162047764
• PubChem CID: 226830

CALCULATED PROPERTIES

• Acid pKa: 7.0415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1013812
• LogD (pH = 7.4): 0.59854245
• Log P: 1.1136729
• Molar Refractivity: 43.1627 cm^3
• Polarizability: 16.561304 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%