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

• ChemBase ID: 241409
• Molecular Formular: C10H10Cl2O
• Molecular Mass: 217.0918
• Monoisotopic Mass: 216.0108703
• SMILES: c1(C(=O)C(C)C)c(Cl)cccc1Cl
• Canonical SMILES: CC(C(=O)c1c(Cl)cccc1Cl)C
• InChI: InChI=1S/C10H10Cl2O/c1-6(2)10(13)9-7(11)4-3-5-8(9)12/h3-6H,1-2H3
• InChIKey: CGCFHVXTOQVBAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421875
• PubChem SID: 164297319
• PubChem CID: 22953545

CALCULATED PROPERTIES

• Acid pKa: 16.22452
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9825048
• LogD (pH = 7.4): 3.9825048
• Log P: 3.9825048
• Molar Refractivity: 55.2718 cm^3
• Polarizability: 21.532604 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.427

Product Information

• Purity: 95%