5-nitropent-1-ene

• ChemBase ID: 147223
• Molecular Formular: C5H9NO2
• Molecular Mass: 115.13046
• Monoisotopic Mass: 115.06332853
• SMILES: C=CCCC[N+](=O)[O-]
• Canonical SMILES: C=CCCC[N+](=O)[O-]
• InChI: InChI=1S/C5H9NO2/c1-2-3-4-5-6(7)8/h2H,1,3-5H2
• InChIKey: NPFOLTHIKZSVPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropent-1-ene
• IUPAC Traditional name: 5-nitropent-1-ene
• Synonyms: 5-Nitro-1-pentene; 5-硝基-1-戊烯

Database IDs

• CAS Number: 23542-51-0
• MDL Number: MFCD00192353
• PubChem SID: 24866579; 162241414
• PubChem CID: 534297

CALCULATED PROPERTIES

• Acid pKa: 8.882121
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4838344
• LogD (pH = 7.4): 1.4699507
• Log P: 1.4840144
• Molar Refractivity: 31.1063 cm^3
• Polarizability: 11.62605 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82 °C/32 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C
• Density: 1.007 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.44(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-43
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: O2N(CH2)3CH=CH2

DETAILS

Sigma Aldrich - 424595

Packaging
1 g in glass bottle