2-chloro-1-[4-(propan-2-yl)phenyl]ethan-1-one

• ChemBase ID: 122978
• Molecular Formular: C11H13ClO
• Molecular Mass: 196.67332
• Monoisotopic Mass: 196.06549272
• SMILES: C(=O)(c1ccc(cc1)C(C)C)CCl
• Canonical SMILES: ClCC(=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C11H13ClO/c1-8(2)9-3-5-10(6-4-9)11(13)7-12/h3-6,8H,7H2,1-2H3
• InChIKey: PIXDFPQCRLECPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(propan-2-yl)phenyl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(4-isopropylphenyl)ethanone
• Synonyms: 2-chloro-1-(4-isopropylphenyl)ethanone

Database IDs

• CAS Number: 21886-60-2
• MDL Number: MFCD00997198
• PubChem SID: 162217331
• PubChem CID: 3779126

CALCULATED PROPERTIES

• Acid pKa: 15.487427
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3132463
• LogD (pH = 7.4): 3.3132463
• Log P: 3.3132463
• Molar Refractivity: 55.4048 cm^3
• Polarizability: 21.32274 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.121

Product Information

• Purity: 95%