1-cyclopropyl-2-(2-fluorophenyl)ethan-1-one

• ChemBase ID: 67310
• Molecular Formular: C11H11FO
• Molecular Mass: 178.2028432
• Monoisotopic Mass: 178.07939319
• SMILES: C(=O)(Cc1c(cccc1)F)C1CC1
• Canonical SMILES: O=C(C1CC1)Cc1ccccc1F
• InChI: InChI=1S/C11H11FO/c12-10-4-2-1-3-9(10)7-11(13)8-5-6-8/h1-4,8H,5-7H2
• InChIKey: DWBGTJUQWKWYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-(2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-(2-fluorophenyl)ethanone
• Synonyms: 1-Cyclopropyl-2-(2-fluorophenyl)ethanone; 1-Cyclopropyl-2-(2-fluorophenyl)ethanone; 1-Cyclopropyl-2-(2-fluorophenyl)ethan-1-one; Cyclopropyl 2-fluorobenzyl ketone; 1-Cyclopropyl-2-(2-fluoro-phenyl)-ethanone

Database IDs

• CAS Number: 150322-73-9
• MDL Number: MFCD10687164
• PubChem SID: 162033046
• PubChem CID: 15289941

CALCULATED PROPERTIES

• Acid pKa: 13.658776
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8631177
• LogD (pH = 7.4): 2.8631175
• Log P: 2.8631177
• Molar Refractivity: 48.5323 cm^3
• Polarizability: 18.534363 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil
• Hydrophobicity(logP): 2.157

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%

DETAILS

Toronto Research Chemicals - C988655

Prasugrel intermediate.

REFERENCES

• Sugidachi, A., et al.: Br. J. Pharmacol., 129, 1439 (2000)