1-(2,4-dichlorophenyl)butan-2-one

• ChemBase ID: 272075
• Molecular Formular: C10H10Cl2O
• Molecular Mass: 217.0918
• Monoisotopic Mass: 216.0108703
• SMILES: c1(c(CC(=O)CC)ccc(c1)Cl)Cl
• Canonical SMILES: CCC(=O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H10Cl2O/c1-2-9(13)5-7-3-4-8(11)6-10(7)12/h3-4,6H,2,5H2,1H3
• InChIKey: IBGYWGXHSLPYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dichlorophenyl)butan-2-one
• IUPAC Traditional name: 1-(2,4-dichlorophenyl)butan-2-one
• Synonyms: 1-(2,4-dichlorophenyl)butan-2-one

Database IDs

• MDL Number: MFCD11937015
• PubChem SID: 164327985
• PubChem CID: 39243692

CALCULATED PROPERTIES

• Acid pKa: 14.328257
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8492448
• LogD (pH = 7.4): 3.8492448
• Log P: 3.8492448
• Molar Refractivity: 55.1532 cm^3
• Polarizability: 21.52209 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 37 - 39°C
• Hydrophobicity(logP): 3.385

Product Information

• Purity: 95%