2,4-dichlorophenyl acetate

• ChemBase ID: 78650
• Molecular Formular: C8H6Cl2O2
• Molecular Mass: 205.03804
• Monoisotopic Mass: 203.97448479
• SMILES: O(c1c(cc(cc1)Cl)Cl)C(=O)C
• Canonical SMILES: CC(=O)Oc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C8H6Cl2O2/c1-5(11)12-8-3-2-6(9)4-7(8)10/h2-4H,1H3
• InChIKey: KGXUYVOKSRCTEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichlorophenyl acetate
• IUPAC Traditional name: phenol, 2,4-dichloro-, acetate
• Synonyms: 2,4-Dichloroacetoxybenzene; 2,4-Dichlorophenyl acetate

Database IDs

• CAS Number: 6431-97-5
• MDL Number: MFCD00276630
• PubChem SID: 162043413
• PubChem CID: 22812

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7885962
• LogD (pH = 7.4): 2.7885962
• Log P: 2.7885962
• Molar Refractivity: 46.8 cm^3
• Polarizability: 18.604448 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant