3-nitrobutan-2-ol

• ChemBase ID: 150168
• Molecular Formular: C4H9NO3
• Molecular Mass: 119.11916
• Monoisotopic Mass: 119.05824315
• SMILES: CC(C(C)O)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C(C(O)C)C
• InChI: InChI=1S/C4H9NO3/c1-3(4(2)6)5(7)8/h3-4,6H,1-2H3
• InChIKey: OJVOGABFNZDOOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrobutan-2-ol
• IUPAC Traditional name: 3-nitrobutan-2-ol
• Synonyms: 3-Nitro-2-butanol, mixture of isomers; 3-硝基-2-丁醇，异构体混合物

Database IDs

• CAS Number: 6270-16-2
• EC Number: 228-447-9
• MDL Number: MFCD00007396
• PubChem SID: 162244329; 24848791
• PubChem CID: 93025

CALCULATED PROPERTIES

• Acid pKa: 7.677695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.15970907
• LogD (pH = 7.4): -0.021310097
• Log P: 0.16258268
• Molar Refractivity: 27.7175 cm^3
• Polarizability: 10.745284 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 55 °C/0.5 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.1 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)

Safety Information

• RTECS: EL5900000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CH(NO2)CH(OH)CH3

DETAILS

Sigma Aldrich - 146641

Packaging
25 g in glass bottle