2-nitrocyclohexan-1-one

• ChemBase ID: 148722
• Molecular Formular: C6H9NO3
• Molecular Mass: 143.14056
• Monoisotopic Mass: 143.05824315
• SMILES: C1CCC(=O)C(C1)[N+](=O)[O-]
• Canonical SMILES: O=C1CCCCC1[N+](=O)[O-]
• InChI: InChI=1S/C6H9NO3/c8-6-4-2-1-3-5(6)7(9)10/h5H,1-4H2
• InChIKey: SZNILIWUUKKNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrocyclohexan-1-one
• IUPAC Traditional name: 2-nitrocyclohexan-1-one
• Synonyms: 2-Nitrocyclohexanone; 2-硝基环己酮

Database IDs

• CAS Number: 4883-67-4
• MDL Number: MFCD00001627
• PubChem SID: 162242897; 24853441
• PubChem CID: 521241

CALCULATED PROPERTIES

• Acid pKa: 5.0568633
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5792894
• LogD (pH = 7.4): -1.1254452
• Log P: 1.15524
• Molar Refractivity: 34.0659 cm^3
• Polarizability: 13.1389475 Å^3
• Polar Surface Area: 62.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Linear Formula: O2NC6H9(=O)

DETAILS

Sigma Aldrich - 224480

Packaging
5 g in glass bottle