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

• ChemBase ID: 238188
• Molecular Formular: C12H15ClO
• Molecular Mass: 210.6999
• Monoisotopic Mass: 210.08114278
• SMILES: c1(C(=O)CCl)c(ccc(c1)CC)CC
• Canonical SMILES: CCc1ccc(c(c1)C(=O)CCl)CC
• InChI: InChI=1S/C12H15ClO/c1-3-9-5-6-10(4-2)11(7-9)12(14)8-13/h5-7H,3-4,8H2,1-2H3
• InChIKey: LJMGDBWVAJPKIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655131
• PubChem SID: 164294098
• PubChem CID: 3760432

CALCULATED PROPERTIES

• Acid pKa: 15.464139
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9842172
• LogD (pH = 7.4): 3.9842172
• Log P: 3.9842172
• Molar Refractivity: 60.4984 cm^3
• Polarizability: 23.087364 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.75

Product Information

• Purity: 95%