(2-chlorophenyl)(cyclopentyl)methanone

• ChemBase ID: 74478
• Molecular Formular: C12H13ClO
• Molecular Mass: 208.68402
• Monoisotopic Mass: 208.06549272
• SMILES: O=C(c1ccccc1Cl)C1CCCC1
• Canonical SMILES: O=C(c1ccccc1Cl)C1CCCC1
• InChI: InChI=1S/C12H13ClO/c13-11-8-4-3-7-10(11)12(14)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2
• InChIKey: QIJMMRNZBJHXRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chlorophenyl)(cyclopentyl)methanone
• IUPAC Traditional name: (2-chlorophenyl)(cyclopentyl)methanone
• Synonyms: (2-Chlorophenyl)cyclopentyl ketone; (2-Chlorophenyl)cyclopentylmethanone; 2-Chlorophenyl Cyclopentyl Ketone; (2-Chlorobenzoyl)cyclopentane; Cyclopentyl 2-Chlorophenyl Ketone; Cyclopentyl o-Chlorophenyl Ketone; 2-Chlorophenyl cyclopentyl ketone; 2-氯苯基环戊基酮

Database IDs

• CAS Number: 6740-85-8
• EC Number: 229-802-0
• MDL Number: MFCD00038367
• Beilstein Number: 1873022
• PubChem SID: 162039397
• PubChem CID: 81223

CALCULATED PROPERTIES

• Acid pKa: 17.62606
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8038716
• LogD (pH = 7.4): 3.8038716
• Log P: 3.8038716
• Molar Refractivity: 57.8668 cm^3
• Polarizability: 22.575857 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: Clear Pale Yellow Oil
• Melting Point: 96°C
• Boiling Point: 130°C/5mm; 130°C/5mm
• Flash Point: >100°C(212°F)
• Density: 1.16
• Refractive Index: 1.5470

Safety Information

• Storage Condition: Refrigerator
• TSCA Listed: 否

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - C377820

2-Chlorophenyl Cyclopentyl Ketone is used as a reagent in the preparation of bicyclic and polycyclic aromatic hydrocarbons.

REFERENCES

• Zheng, H. et al.: Catal. Lett., 142, 573 (2012)
• Zhao, Y.-B. et al.: Angew. Chem. Int. Ed., 48, 1849 (2012)