propan-2-yl 2-(4-chlorophenoxy)-2-methylpropanoate

• ChemBase ID: 84029
• Molecular Formular: C13H17ClO3
• Molecular Mass: 256.72528
• Monoisotopic Mass: 256.08662208
• SMILES: O(c1ccc(cc1)Cl)C(C(=O)OC(C)C)(C)C
• Canonical SMILES: CC(OC(=O)C(Oc1ccc(cc1)Cl)(C)C)C
• InChI: InChI=1S/C13H17ClO3/c1-9(2)16-12(15)13(3,4)17-11-7-5-10(14)6-8-11/h5-9H,1-4H3
• InChIKey: AKABMDSULDRXEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-(4-chlorophenoxy)-2-methylpropanoate
• IUPAC Traditional name: isopropyl 2-(4-chlorophenoxy)-2-methylpropanoate
• Synonyms: isopropyl 2-(4-chlorophenoxy)-2-methylpropanoate

Database IDs

• CAS Number: 64416-88-2
• MDL Number: MFCD00203860
• PubChem SID: 162071145
• PubChem CID: 2781328

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8184097
• LogD (pH = 7.4): 3.8184097
• Log P: 3.8184097
• Molar Refractivity: 66.5543 cm^3
• Polarizability: 26.536003 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true