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

• ChemBase ID: 15927
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: c1ccc(c(c1)CCO)[N+](=O)[O-]
• Canonical SMILES: OCCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C8H9NO3/c10-6-5-7-3-1-2-4-8(7)9(11)12/h1-4,10H,5-6H2
• InChIKey: SLRIOXRBAPBGEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-nitrophenyl)ethan-1-ol
• IUPAC Traditional name: benzeneethanol, 2-nitro-
• Synonyms: 2-Nitrophenethyl alcohol; 2-(2-Nitrophenyl)ethanol; 2-(2-Nitrophenyl)ethan-1-ol; 2-Nitrophenethyl alcohol; 2-(2-nitrophenyl)ethan-1-ol; 2-硝基苯乙醇

Database IDs

• CAS Number: 15121-84-3
• EC Number: 239-178-1
• MDL Number: MFCD00007192
• PubChem SID: 160979234; 24851056
• PubChem CID: 27054

CALCULATED PROPERTIES

• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.6634035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4345415
• LogD (pH = 7.4): 1.4345415
• Log P: 1.4345415
• Molar Refractivity: 44.9536 cm^3
• Polarizability: 16.449501 Å^3

PROPERTIES

Physical Property

• Melting Point: 2 - 4°C; 2 °C(lit.); 2°C
• Boiling Point: 267 °C(lit.); 267°C; 267°C/760mm
• Flash Point: 113 °C; 235.4 °F
• Density: 1.19; 1.19 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5637(lit.)
• Hydrophobicity(logP): 0.996

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: SG8601000
• German water hazard class: 3
• TSCA Listed: false

Product Information

• Purity: 95%; 97%
• Linear Formula: O2NC6H4CH2CH2OH

DETAILS

Sigma Aldrich - 183474

Packaging
10, 50 g in glass bottle