3-chlorophenyl 2,2-dimethylpropanoate

• ChemBase ID: 801326
• Molecular Formular: C11H13ClO2
• Molecular Mass: 212.67272
• Monoisotopic Mass: 212.06040734
• SMILES: CC(C)(C)C(=O)Oc1cc(ccc1)Cl
• Canonical SMILES: Clc1cccc(c1)OC(=O)C(C)(C)C
• InChI: InChI=1S/C11H13ClO2/c1-11(2,3)10(13)14-9-6-4-5-8(12)7-9/h4-7H,1-3H3
• InChIKey: MBTATCPDCKJVGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chlorophenyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 3-chlorophenyl 2,2-dimethylpropanoate
• Synonyms: 3-CHLOROPHENYL PIVALATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.984088
• LogD (pH = 7.4): 3.984088
• Log P: 3.984088
• Molar Refractivity: 55.6976 cm^3
• Polarizability: 22.15255 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%