2-chlorocyclohexan-1-one

• ChemBase ID: 122908
• Molecular Formular: C6H9ClO
• Molecular Mass: 132.58806
• Monoisotopic Mass: 132.03419259
• SMILES: C1(=O)C(Cl)CCCC1
• Canonical SMILES: ClC1CCCCC1=O
• InChI: InChI=1S/C6H9ClO/c7-5-3-1-2-4-6(5)8/h5H,1-4H2
• InChIKey: CCHNWURRBFGQCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocyclohexan-1-one
• IUPAC Traditional name: cyclohexanone, 2-chloro-
• Synonyms: 2-Chlorocyclohexanone; 2-chlorocyclohexanone; 2-氯环己酮

Database IDs

• CAS Number: 822-87-7
• EC Number: 212-505-5
• MDL Number: MFCD00001626
• Beilstein Number: 774100
• PubChem SID: 24892597; 162217261; 24854317
• PubChem CID: 13203

CALCULATED PROPERTIES

• Acid pKa: 17.836832
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9717202
• LogD (pH = 7.4): 1.9717202
• Log P: 1.9717202
• Molar Refractivity: 32.7906 cm^3
• Polarizability: 12.981689 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: colorless to very deep brown
• Melting Point: 22-24°C; 23 °C(lit.)
• Boiling Point: 82-83 °C/10 mmHg(lit.); 82-83°C/10mm
• Flash Point: 179.6 °F; 82 °C; 82°C(180°F)
• Density: 1.161; 1.161 g/mL at 25 °C(lit.)
• Refractive Index: 1.4840; n20/D 1.484; n20/D 1.484(lit.)

Safety Information

• RTECS: GW1225000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38-43
• Safety Statements: 24-26-37; 26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H317-H319-H335; H315-H319-H317-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 97%, stab. with calcium carbonate/magnesium oxide; 98%
• Grade: purum
• Linear Formula: ClC6H9(=O)

DETAILS

Sigma Aldrich - C32607

Packaging
5, 25, 100 g in poly bottle

Sigma Aldrich - 24165

Physical form
solidified mass or liquid