(3-chloro-2-fluorophenyl)(cyclopropyl)methanone

• ChemBase ID: 249222
• Molecular Formular: C10H8ClFO
• Molecular Mass: 198.6213232
• Monoisotopic Mass: 198.02477078
• SMILES: c1(C(=O)C2CC2)c(c(Cl)ccc1)F
• Canonical SMILES: O=C(c1cccc(c1F)Cl)C1CC1
• InChI: InChI=1S/C10H8ClFO/c11-8-3-1-2-7(9(8)12)10(13)6-4-5-6/h1-3,6H,4-5H2
• InChIKey: UXAUBAKETRIXRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-2-fluorophenyl)(cyclopropyl)methanone
• IUPAC Traditional name: (3-chloro-2-fluorophenyl)(cyclopropyl)methanone
• Synonyms: (3-chloro-2-fluorophenyl)(cyclopropyl)methanone

Database IDs

• MDL Number: MFCD20400927
• PubChem SID: 164305132
• PubChem CID: 64714667

CALCULATED PROPERTIES

• Acid pKa: 16.924564
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0574362
• LogD (pH = 7.4): 3.0574362
• Log P: 3.0574362
• Molar Refractivity: 48.8812 cm^3
• Polarizability: 18.63235 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.673

Product Information

• Purity: 95%