6-nitrohex-1-ene

• ChemBase ID: 138346
• Molecular Formular: C6H11NO2
• Molecular Mass: 129.15704
• Monoisotopic Mass: 129.0789786
• SMILES: C=CCCCC[N+](=O)[O-]
• Canonical SMILES: C=CCCCC[N+](=O)[O-]
• InChI: InChI=1S/C6H11NO2/c1-2-3-4-5-6-7(8)9/h2H,1,3-6H2
• InChIKey: BIYYQEVGNGBZAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitrohex-1-ene
• IUPAC Traditional name: 6-nitrohex-1-ene
• Synonyms: 6-Nitro-1-hexene; 6-硝基-1-己烯

Database IDs

• CAS Number: 4812-17-3
• MDL Number: MFCD00209606
• PubChem SID: 162232602
• PubChem CID: 534565

CALCULATED PROPERTIES

• Acid pKa: 9.102249
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9284747
• LogD (pH = 7.4): 1.9200568
• Log P: 1.928583
• Molar Refractivity: 35.7073 cm^3
• Polarizability: 13.457127 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 195 °C(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.97 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.444(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: O2N(CH2)4CH=CH2