2-[4-(2-methylpropyl)phenyl]propanoyl chloride

• ChemBase ID: 74126
• Molecular Formular: C13H17ClO
• Molecular Mass: 224.72648
• Monoisotopic Mass: 224.09679284
• SMILES: ClC(=O)C(c1ccc(cc1)CC(C)C)C
• Canonical SMILES: CC(Cc1ccc(cc1)C(C(=O)Cl)C)C
• InChI: InChI=1S/C13H17ClO/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3
• InChIKey: QXVRLFIKHYCFJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-methylpropyl)phenyl]propanoyl chloride
• IUPAC Traditional name: 2-[4-(2-methylpropyl)phenyl]propanoyl chloride
• Synonyms: 2-[4-(Isobutyl)phenyl]propionyl chloride 95%

Database IDs

• MDL Number: MFCD01764800
• PubChem SID: 162039045
• PubChem CID: 595157

CALCULATED PROPERTIES

• Acid pKa: 15.928855
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.376888
• LogD (pH = 7.4): 4.376888
• Log P: 4.376888
• Molar Refractivity: 64.5904 cm^3
• Polarizability: 25.062906 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120°C/1mm

Safety Information

• Storage Warning: Irritant