2,2-dichlorocyclopropyl 2,2-dimethylpropanoate

• ChemBase ID: 83442
• Molecular Formular: C8H12Cl2O2
• Molecular Mass: 211.08568
• Monoisotopic Mass: 210.02143498
• SMILES: O(C1C(C1)(Cl)Cl)C(=O)C(C)(C)C
• Canonical SMILES: O=C(C(C)(C)C)OC1CC1(Cl)Cl
• InChI: InChI=1S/C8H12Cl2O2/c1-7(2,3)6(11)12-5-4-8(5,9)10/h5H,4H2,1-3H3
• InChIKey: BZMNBKWURGNGRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichlorocyclopropyl 2,2-dimethylpropanoate
• IUPAC Traditional name: 2,2-dichlorocyclopropyl 2,2-dimethylpropanoate
• Synonyms: 2,2-dichlorocyclopropyl pivalate

Database IDs

• MDL Number: MFCD00831213
• PubChem SID: 162070560
• PubChem CID: 2780307

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.448127
• LogD (pH = 7.4): 3.448127
• Log P: 3.448127
• Molar Refractivity: 47.7732 cm^3
• Polarizability: 19.28647 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true