methyl 2-(4-chlorophenoxy)-2-methylpropanoate

• ChemBase ID: 84027
• Molecular Formular: C11H13ClO3
• Molecular Mass: 228.67212
• Monoisotopic Mass: 228.05532196
• SMILES: O(c1ccc(cc1)Cl)C(C(=O)OC)(C)C
• Canonical SMILES: COC(=O)C(Oc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C11H13ClO3/c1-11(2,10(13)14-3)15-9-6-4-8(12)5-7-9/h4-7H,1-3H3
• InChIKey: UXIVINXAZVEIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chlorophenoxy)-2-methylpropanoate
• IUPAC Traditional name: methyl 2-(4-chlorophenoxy)-2-methylpropanoate
• Synonyms: methyl 2-(4-chlorophenoxy)-2-methylpropanoate

Database IDs

• CAS Number: 55162-41-9
• MDL Number: MFCD00203861
• PubChem SID: 162071143
• PubChem CID: 41343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0450268
• LogD (pH = 7.4): 3.0450268
• Log P: 3.0450268
• Molar Refractivity: 57.3869 cm^3
• Polarizability: 22.869188 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true