ethyl 2-(2,4-dichlorophenyl)acetate

• ChemBase ID: 80448
• Molecular Formular: C10H10Cl2O2
• Molecular Mass: 233.0912
• Monoisotopic Mass: 232.00578492
• SMILES: Clc1c(ccc(c1)Cl)CC(=O)OCC
• Canonical SMILES: CCOC(=O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C10H10Cl2O2/c1-2-14-10(13)5-7-3-4-8(11)6-9(7)12/h3-4,6H,2,5H2,1H3
• InChIKey: GQKNWRRUKBQMFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2,4-dichlorophenyl)acetate
• IUPAC Traditional name: ethyl 2-(2,4-dichlorophenyl)acetate
• Synonyms: Ethyl 2,4-dichlorophenylacetate 97%

Database IDs

• MDL Number: MFCD01566538
• PubChem SID: 162067568
• PubChem CID: 234291

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3217854
• LogD (pH = 7.4): 3.3217854
• Log P: 3.3217854
• Molar Refractivity: 56.4929 cm^3
• Polarizability: 22.253832 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 88°C/0.05mm

Safety Information

• Storage Warning: Irritant