1-nitropentane

• ChemBase ID: 150667
• Molecular Formular: C5H11NO2
• Molecular Mass: 117.14634
• Monoisotopic Mass: 117.0789786
• SMILES: CCCCC[N+](=O)[O-]
• Canonical SMILES: CCCCC[N+](=O)[O-]
• InChI: InChI=1S/C5H11NO2/c1-2-3-4-5-6(7)8/h2-5H2,1H3
• InChIKey: BVALZCVRLDMXOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitropentane
• IUPAC Traditional name: 1-nitropentane
• Synonyms: 1-Nitropentane; 1-硝基戊烷

Database IDs

• CAS Number: 628-05-7
• EC Number: 211-025-3
• MDL Number: MFCD00007410
• Beilstein Number: 506508
• PubChem SID: 24886579; 24855710; 162244828
• PubChem CID: 220639

CALCULATED PROPERTIES

• Acid pKa: 9.1517935
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7879056
• LogD (pH = 7.4): 1.7803873
• Log P: 1.7880024
• Molar Refractivity: 31.0622 cm^3
• Polarizability: 11.874916 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-76 °C/23 mmHg(lit.)
• Flash Point: 141.8 °F; 61 °C
• Density: 0.952 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.417; n20/D 1.417(lit.)

Safety Information

• 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: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: CH3(CH2)4NO2

DETAILS

Sigma Aldrich - 259500

Packaging
1 g in glass bottle