3-nitropentan-2-ol

• ChemBase ID: 139082
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: CCC(C(C)O)[N+](=O)[O-]
• Canonical SMILES: CCC([N+](=O)[O-])C(O)C
• InChI: InChI=1S/C5H11NO3/c1-3-5(4(2)7)6(8)9/h4-5,7H,3H2,1-2H3
• InChIKey: CHOTTWGZEKCPHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitropentan-2-ol
• IUPAC Traditional name: 3-nitropentan-2-ol
• Synonyms: 3-Nitro-2-pentanol, mixture of (±)-threo and (±)-erythro; 3-硝基-2-戊醇，(±)-苏形和 (±)-赤型的混合物

Database IDs

• CAS Number: 5447-99-4
• EC Number: 226-669-0
• MDL Number: MFCD00007399
• PubChem SID: 162233332; 24849831
• PubChem CID: 93005

CALCULATED PROPERTIES

• Acid pKa: 8.304658
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.684425
• LogD (pH = 7.4): 0.63415414
• Log P: 0.6851051
• Molar Refractivity: 32.2415 cm^3
• Polarizability: 12.556731 Å^3
• Polar Surface Area: 66.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 60 °C/0.5 mmHg(lit.)
• Flash Point: 195.8 °F; 91 °C
• Density: 1.075 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.443(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C2H5CH(NO2)CH(OH)CH3