2-chloro-1-(3-chloro-4-fluorophenyl)ethan-1-one

• ChemBase ID: 236425
• Molecular Formular: C8H5Cl2FO
• Molecular Mass: 207.0291032
• Monoisotopic Mass: 205.97014836
• SMILES: c1(cc(c(cc1)F)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C8H5Cl2FO/c9-4-8(12)5-1-2-7(11)6(10)3-5/h1-3H,4H2
• InChIKey: AASJJWQLIAAUBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3-chloro-4-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3-chloro-4-fluorophenyl)ethanone
• Synonyms: 2-chloro-1-(3-chloro-4-fluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD13173056
• PubChem SID: 164292335
• PubChem CID: 10943668

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 15.297626
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8149838
• LogD (pH = 7.4): 2.8149838
• Log P: 2.8149838
• Molar Refractivity: 46.2352 cm^3
• Polarizability: 17.610369 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%