1-nitrocyclohex-1-ene

• ChemBase ID: 149995
• Molecular Formular: C6H9NO2
• Molecular Mass: 127.14116
• Monoisotopic Mass: 127.06332853
• SMILES: C1CCC(=CC1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C1=CCCCC1
• InChI: InChI=1S/C6H9NO2/c8-7(9)6-4-2-1-3-5-6/h4H,1-3,5H2
• InChIKey: DJBRXNRKYAWTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-nitrocyclohex-1-ene
• IUPAC Traditional name: 1-nitrocyclohexene
• Synonyms: 1-Nitro-1-cyclohexene; 1-硝基-1-环己烷

Database IDs

• CAS Number: 2562-37-0
• EC Number: 219-883-0
• MDL Number: MFCD00001540
• PubChem SID: 162244157; 24853132
• PubChem CID: 75713

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4865485
• LogD (pH = 7.4): 1.4865485
• Log P: 1.4865485
• Molar Refractivity: 35.0952 cm^3
• Polarizability: 12.742325 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66-68 °C/1.5 mmHg(lit.)
• Flash Point: 174.2 °F; 79 °C
• Density: 1.127 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.505(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H9NO2

DETAILS

Sigma Aldrich - 219533

Packaging
5 g in glass bottle