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

• ChemBase ID: 231790
• Molecular Formular: C15H21ClO
• Molecular Mass: 252.77964
• Monoisotopic Mass: 252.12809297
• SMILES: c1(c(cc(cc1)C(C)C)C(C)C)C(=O)C(Cl)C
• Canonical SMILES: CC(c1ccc(c(c1)C(C)C)C(=O)C(Cl)C)C
• InChI: InChI=1S/C15H21ClO/c1-9(2)12-6-7-13(15(17)11(5)16)14(8-12)10(3)4/h6-11H,1-5H3
• InChIKey: WUCJYJOSSJSMQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988562
• PubChem SID: 164287700
• PubChem CID: 3736289

CALCULATED PROPERTIES

• Acid pKa: 15.923057
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.12702
• LogD (pH = 7.4): 5.12702
• Log P: 5.12702
• Molar Refractivity: 74.0895 cm^3
• Polarizability: 28.614153 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.077

Product Information

• Purity: 95%