ethyl 4-(3-chlorophenoxy)butanoate

• ChemBase ID: 798076
• Molecular Formular: C12H15ClO3
• Molecular Mass: 242.6987
• Monoisotopic Mass: 242.07097202
• SMILES: C(=O)(CCCOc1cc(ccc1)Cl)OCC
• Canonical SMILES: CCOC(=O)CCCOc1cccc(c1)Cl
• InChI: InChI=1S/C12H15ClO3/c1-2-15-12(14)7-4-8-16-11-6-3-5-10(13)9-11/h3,5-6,9H,2,4,7-8H2,1H3
• InChIKey: XHLJBGLIWSMMOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-chlorophenoxy)butanoate
• IUPAC Traditional name: ethyl 4-(3-chlorophenoxy)butanoate
• Synonyms: 4-(3-Chloro-phenoxy)-butyric acid ethyl ester

Database IDs

• CAS Number: 37483-53-7

CALCULATED PROPERTIES

• Polarizability: 24.71102 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9259784
• LogD (pH = 7.4): 2.9259784
• Log P: 2.9259784
• Molar Refractivity: 62.3827 cm^3

PROPERTIES

Product Information

• Purity: 97%