1-(2-chloro-3-fluorophenyl)ethan-1-one

• ChemBase ID: 180313
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: C(=O)(C)c1c(c(ccc1)F)Cl
• Canonical SMILES: CC(=O)c1cccc(c1Cl)F
• InChI: InChI=1S/C8H6ClFO/c1-5(11)6-3-2-4-7(10)8(6)9/h2-4H,1H3
• InChIKey: YLXXXDDQBMAZKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-3-fluorophenyl)ethanone
• Synonyms: 2'-Chloro-3'-fluoroacetophenone; 1-(2-Chloro-3-fluorophenyl)ethanone

Database IDs

• CAS Number: 161957-57-9
• MDL Number: MFCD13194221
• PubChem SID: 164236223
• PubChem CID: 14937356

CALCULATED PROPERTIES

• Acid pKa: 15.411271
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2776399
• LogD (pH = 7.4): 2.2776399
• Log P: 2.2776399
• Molar Refractivity: 41.482 cm^3
• Polarizability: 15.705465 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%