2-nitroethan-1-ol

• ChemBase ID: 150385
• Molecular Formular: C2H5NO3
• Molecular Mass: 91.066
• Monoisotopic Mass: 91.02694303
• SMILES: C(CO)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CCO
• InChI: InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
• InChIKey: KIPMDPDAFINLIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitroethan-1-ol
• IUPAC Traditional name: 2-nitroethanol
• Synonyms: 2-Nitroethanol; 2-NITROETHANOL; 2-nitroethan-1-ol; 2-硝基乙醇

Database IDs

• CAS Number: 625-48-9
• EC Number: 210-895-1
• MDL Number: MFCD00007405
• Beilstein Number: 1633753
• PubChem SID: 162244546; 24886434; 24848789
• PubChem CID: 12252

CALCULATED PROPERTIES

• Acid pKa: 8.452816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6617507
• LogD (pH = 7.4): -0.6980712
• Log P: -0.66126734
• Molar Refractivity: 17.8757 cm^3
• Polarizability: 7.157985 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -80 °C(lit.); -80°C; -81 - -80°C
• Boiling Point: 194 °C/765 mmHg(lit.); 194°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.27 g/mL at 25 °C(lit.); 1.270
• Refractive Index: 1.4451; n20/D 1.445; n20/D 1.445(lit.)
• Hydrophobicity(logP): -1.014

Safety Information

• RTECS: KL9370000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC); 95%; 97%; 98%; tech. 80%
• Grade: purum
• Linear Formula: NO2CH2CH2OH

DETAILS

Sigma Aldrich - 146633

Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 72632

Other Notes
Preparation of nitroethylene, a versatile reactive reagent, fairly stable in solution1,2