2-chloro-1-(2,5-dichlorophenyl)ethan-1-one

• ChemBase ID: 233777
• Molecular Formular: C8H5Cl3O
• Molecular Mass: 223.4837
• Monoisotopic Mass: 221.94059782
• SMILES: c1(C(=O)CCl)c(ccc(c1)Cl)Cl
• Canonical SMILES: ClCC(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C8H5Cl3O/c9-4-8(12)6-3-5(10)1-2-7(6)11/h1-3H,4H2
• InChIKey: CXEVBWANBXAQSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(2,5-dichlorophenyl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,5-dichlorophenyl)ethanone
• Synonyms: 2-chloro-1-(2,5-dichlorophenyl)ethanone

Database IDs

• CAS Number: 7396-79-4
• MDL Number: MFCD05263151
• PubChem SID: 164289687
• PubChem CID: 2113292

CALCULATED PROPERTIES

• Acid pKa: 14.720654
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2763264
• LogD (pH = 7.4): 3.2763264
• Log P: 3.2763264
• Molar Refractivity: 50.8236 cm^3
• Polarizability: 19.752462 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.962

Product Information

• Purity: 95%