1-[2,4-bis(propan-2-yl)phenyl]-2-chloroethan-1-one

• ChemBase ID: 237889
• Molecular Formular: C14H19ClO
• Molecular Mass: 238.75306
• Monoisotopic Mass: 238.11244291
• SMILES: c1(c(ccc(c1)C(C)C)C(=O)CCl)C(C)C
• Canonical SMILES: ClCC(=O)c1ccc(cc1C(C)C)C(C)C
• InChI: InChI=1S/C14H19ClO/c1-9(2)11-5-6-12(14(16)8-15)13(7-11)10(3)4/h5-7,9-10H,8H2,1-4H3
• InChIKey: NDJCOGQLLACMQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-bis(propan-2-yl)phenyl]-2-chloroethan-1-one
• IUPAC Traditional name: 2-chloro-1-(2,4-diisopropylphenyl)ethanone
• Synonyms: 2-chloro-1-(2,4-diisopropylphenyl)ethanone

Database IDs

• MDL Number: MFCD06655109
• PubChem SID: 164293799
• PubChem CID: 3663126

CALCULATED PROPERTIES

• Acid pKa: 15.545033
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5582557
• LogD (pH = 7.4): 4.5582557
• Log P: 4.5582557
• Molar Refractivity: 69.5956 cm^3
• Polarizability: 26.770344 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.548

Product Information

• Purity: 95%