2-nitropropan-1-ol

• ChemBase ID: 71578
• Molecular Formular: C3H7NO3
• Molecular Mass: 105.09258
• Monoisotopic Mass: 105.04259309
• SMILES: [N+](=O)(C(CO)C)[O-]
• Canonical SMILES: [O-][N+](=O)C(CO)C
• InChI: InChI=1S/C3H7NO3/c1-3(2-5)4(6)7/h3,5H,2H2,1H3
• InChIKey: PCNWBUOSTLGPMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitropropan-1-ol
• IUPAC Traditional name: 2-nitropropan-1-ol
• Synonyms: 2-Nitropropan-1-ol; 2-NITROPROPANOL-1; 2-Nitro-1-propanol; 1-Hydroxy-2-nitropropane; 2-硝基-1-丙醇

Database IDs

• CAS Number: 2902-96-7
• EC Number: 220-797-0
• MDL Number: MFCD00007398
• Beilstein Number: 1748592
• PubChem SID: 24848819; 162037077
• PubChem CID: 92187

CALCULATED PROPERTIES

• Acid pKa: 7.5764155
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24831754
• LogD (pH = 7.4): -0.46626356
• Log P: -0.24469234
• Molar Refractivity: 22.2945 cm^3
• Polarizability: 8.944007 Å^3
• Polar Surface Area: 63.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: clear green-yellow liquid (clear); Liquid
• Boiling Point: 72-74 °C/1 mmHg(lit.); 73°C/1mm
• Flash Point: 100°C(212°F); 101 °C; 213.8 °F
• Density: 1.185; 1.185 g/mL at 25 °C(lit.)
• Refractive Index: 1.4390; n20/D 1.439(lit.); n20/D 1.440

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97%; ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: CH3CH(NO2)CH2OH

DETAILS

MP Biomedicals - 05225392

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 147591

Packaging
25 g in glass bottle
Application
Used in an improved synthesis of 2,2,2-trinitroethyl ethers.1

Sigma Aldrich - 73805

Other Notes
Preparation of 2-nitropropene1,2