1,2-dichloroethyl acetate

• ChemBase ID: 125103
• Molecular Formular: C4H6Cl2O2
• Molecular Mass: 156.99524
• Monoisotopic Mass: 155.97448479
• SMILES: CC(=O)OC(CCl)Cl
• Canonical SMILES: CC(=O)OC(CCl)Cl
• InChI: InChI=1S/C4H6Cl2O2/c1-3(7)8-4(6)2-5/h4H,2H2,1H3
• InChIKey: QRNBACUXNLBSDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dichloroethyl acetate
• IUPAC Traditional name: ethanol,1,2-dichloro-, acetate
• Synonyms: Acetic acid 1,2-dichloroethyl ester; Ethanol,1,2-dichloro-, acetate; 1,2-Dichloroethyl acetate

Database IDs

• CAS Number: 10140-87-1
• PubChem SID: 162219453
• PubChem CID: 24998
• Chemspider ID: 23367
• Wikipedia Title: 1,2-Dichloroethyl_acetate

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4165723
• LogD (pH = 7.4): 1.4165723
• Log P: 1.4165723
• Molar Refractivity: 31.3236 cm^3
• Polarizability: 12.74821 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true