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

• ChemBase ID: 70143
• Molecular Formular: C8H6ClFO
• Molecular Mass: 172.5840432
• Monoisotopic Mass: 172.00912071
• SMILES: C(=O)(C)c1c(ccc(c1)F)Cl
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C)Cl
• InChI: InChI=1S/C8H6ClFO/c1-5(11)7-4-6(10)2-3-8(7)9/h2-4H,1H3
• InChIKey: KDBNPMAKHFSEBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloro-5-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-chloro-5-fluorophenyl)ethanone
• Synonyms: 2'-Chloro-5'-Fluoroacetophenone; 1-(2-Chloro-5-fluorophenyl)ethanone; 1-(2-Chloro-5-fluorophenyl)ethan-1-one; 2'-Chloro-5'-fluoroacetophenone 99%

Database IDs

• CAS Number: 2965-16-4
• MDL Number: MFCD00042574
• PubChem SID: 162035868
• PubChem CID: 2736508

CALCULATED PROPERTIES

• Acid pKa: 15.353816
• 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: 15.678023 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 95+%