1-(4-tert-butylphenyl)-2-chloropropan-1-one

• ChemBase ID: 231924
• Molecular Formular: C13H17ClO
• Molecular Mass: 224.72648
• Monoisotopic Mass: 224.09679284
• SMILES: C(=O)(c1ccc(C(C)(C)C)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)c1ccc(cc1)C(C)(C)C)Cl
• InChI: InChI=1S/C13H17ClO/c1-9(14)12(15)10-5-7-11(8-6-10)13(2,3)4/h5-9H,1-4H3
• InChIKey: RXZLQSCORMCHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-2-chloropropan-1-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-2-chloropropan-1-one
• Synonyms: 1-(4-tert-Butyl-phenyl)-2-chloro-propan-1-one

Database IDs

• CAS Number: 59477-82-6
• MDL Number: MFCD04610470
• PubChem SID: 164287834
• PubChem CID: 3818617

CALCULATED PROPERTIES

• Acid pKa: 15.853051
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.182058
• LogD (pH = 7.4): 4.182058
• Log P: 4.182058
• Molar Refractivity: 64.3738 cm^3
• Polarizability: 25.006172 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18 - 20°C
• Hydrophobicity(logP): 4.049

Product Information

• Purity: 95%