2-chloro-1-(2,6-dichloro-3-fluorophenyl)ethan-1-one

• ChemBase ID: 272629
• Molecular Formular: C8H4Cl3FO
• Molecular Mass: 241.4741632
• Monoisotopic Mass: 239.93117601
• SMILES: c1(c(c(ccc1Cl)F)Cl)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(Cl)ccc(c1Cl)F
• InChI: InChI=1S/C8H4Cl3FO/c9-3-6(13)7-4(10)1-2-5(12)8(7)11/h1-2H,3H2
• InChIKey: IPSSLHPWTRUUHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,6-dichloro-3-fluorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,6-dichloro-3-fluorophenyl)ethanone
• Synonyms: 2-chloro-1-(2,6-dichloro-3-fluorophenyl)ethan-1-one

Database IDs

• MDL Number: MFCD16093805
• PubChem SID: 164328539
• PubChem CID: 52192863

CALCULATED PROPERTIES

• Acid pKa: 14.191819
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4190285
• LogD (pH = 7.4): 3.4190283
• Log P: 3.4190285
• Molar Refractivity: 51.04 cm^3
• Polarizability: 19.616013 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.854

Product Information

• Purity: 95%