ethyl 2-[4-(chloromethyl)phenyl]propanoate

• ChemBase ID: 164315
• Molecular Formular: C12H15ClO2
• Molecular Mass: 226.6993
• Monoisotopic Mass: 226.0760574
• SMILES: c1c(ccc(c1)C(C(=O)OCC)C)CCl
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1)CCl)C
• InChI: InChI=1S/C12H15ClO2/c1-3-15-12(14)9(2)11-6-4-10(8-13)5-7-11/h4-7,9H,3,8H2,1-2H3
• InChIKey: LJRSKOFNPMYRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(chloromethyl)phenyl]propanoate
• IUPAC Traditional name: ethyl 2-[4-(chloromethyl)phenyl]propanoate
• Synonyms: Ethyl 2-[4-(Chloromethyl)phenyl]propionate; 4-(Chloromethyl)-α-methyl-benzeneacetic Acid Ethyl Ester

Database IDs

• CAS Number: 43153-03-3
• PubChem SID: 162258450
• PubChem CID: 10998728

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2439244
• LogD (pH = 7.4): 3.2439244
• Log P: 3.2439244
• Molar Refractivity: 61.3247 cm^3
• Polarizability: 23.9558 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Liquid

DETAILS

Toronto Research Chemicals - C369140

Used in the preparation of Ibuprofen impurities and derivatives.