3,3-dichlorooxan-2-yl acetate

• ChemBase ID: 81961
• Molecular Formular: C7H10Cl2O3
• Molecular Mass: 213.0585
• Monoisotopic Mass: 212.00069954
• SMILES: O(C1C(Cl)(Cl)CCCO1)C(=O)C
• Canonical SMILES: CC(=O)OC1OCCCC1(Cl)Cl
• InChI: InChI=1S/C7H10Cl2O3/c1-5(10)12-6-7(8,9)3-2-4-11-6/h6H,2-4H2,1H3
• InChIKey: NVEIBZFEVMVCPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dichlorooxan-2-yl acetate
• IUPAC Traditional name: 3,3-dichlorooxan-2-yl acetate
• Synonyms: 3,3-dichlorotetrahydro-2H-pyran-2-yl acetate

Database IDs

• MDL Number: MFCD00142852
• PubChem SID: 162069080
• PubChem CID: 2724837

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.946044
• LogD (pH = 7.4): 1.946044
• Log P: 1.946044
• Molar Refractivity: 45.3503 cm^3
• Polarizability: 18.24381 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true