1-(5-chloro-2-fluorophenyl)ethan-1-one

• ChemBase ID: 100361
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: Clc1cc(c(cc1)F)C(=O)C
• Canonical SMILES: Clc1ccc(c(c1)C(=O)C)F
• InChI: InChI=1S/C8H6ClFO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3
• InChIKey: GCAFAZLJICOINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(5-chloro-2-fluorophenyl)ethanone
• Synonyms: 1-(5-Chloro-2-fluorophenyl)ethan-1-one; 5'-Chloro-2'-fluoroacetophenone

Database IDs

• CAS Number: 541508-27-4
• MDL Number: MFCD03094519
• PubChem SID: 162086931
• PubChem CID: 2773579

CALCULATED PROPERTIES

• Acid pKa: 15.130267
• 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: 15.665222 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-42°C

Safety Information

• Storage Warning: Irritant