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

• ChemBase ID: 235796
• Molecular Formular: C9H8Cl2O
• Molecular Mass: 203.06522
• Monoisotopic Mass: 201.99522024
• SMILES: c1(C(=O)CC)c(Cl)cccc1Cl
• Canonical SMILES: CCC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C9H8Cl2O/c1-2-8(12)9-6(10)4-3-5-7(9)11/h3-5H,2H2,1H3
• InChIKey: ICSKLVVLACKLMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18394766
• PubChem SID: 164291706
• PubChem CID: 54542041

CALCULATED PROPERTIES

• Acid pKa: 15.699139
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4395185
• LogD (pH = 7.4): 3.4395185
• Log P: 3.4395185
• Molar Refractivity: 50.6973 cm^3
• Polarizability: 19.70077 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.118

Product Information

• Purity: 95%