3,3-dichlorooxolan-2-yl acetate

• ChemBase ID: 81960
• Molecular Formular: C6H8Cl2O3
• Molecular Mass: 199.03192
• Monoisotopic Mass: 197.98504948
• SMILES: O(C1C(CCO1)(Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)OC1OCCC1(Cl)Cl
• InChI: InChI=1S/C6H8Cl2O3/c1-4(9)11-5-6(7,8)2-3-10-5/h5H,2-3H2,1H3
• InChIKey: PBTLBQDECKKPKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dichlorooxolan-2-yl acetate
• IUPAC Traditional name: 3,3-dichlorooxolan-2-yl acetate
• Synonyms: 3,3-dichlorotetrahydrofuran-2-yl acetate

Database IDs

• MDL Number: MFCD00142851
• PubChem SID: 162069079
• PubChem CID: 2724847

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8677262
• LogD (pH = 7.4): 1.8677262
• Log P: 1.8677262
• Molar Refractivity: 40.1817 cm^3
• Polarizability: 16.443108 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true