1-(2,6-dichlorophenyl)propan-2-one

• ChemBase ID: 242766
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: c1(CC(=O)C)c(Cl)cccc1Cl
• Canonical SMILES: CC(=O)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H8Cl2O/c1-6(12)5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3
• InChIKey: YAEXJQJVTXDTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6-dichlorophenyl)propan-2-one
• IUPAC Traditional name: 1-(2,6-dichlorophenyl)propan-2-one
• Synonyms: 1-(2,6-dichlorophenyl)propan-2-one

Database IDs

• MDL Number: MFCD03410452
• PubChem SID: 164298676
• PubChem CID: 2734103

CALCULATED PROPERTIES

• Acid pKa: 13.618994
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.148709
• LogD (pH = 7.4): 3.1487088
• Log P: 3.148709
• Molar Refractivity: 50.5263 cm^3
• Polarizability: 19.69384 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.856

Product Information

• Purity: 95%