1,3-diethyl 2-(2,4-dichlorophenyl)propanedioate

• ChemBase ID: 73999
• Molecular Formular: C13H14Cl2O4
• Molecular Mass: 305.15386
• Monoisotopic Mass: 304.02691429
• SMILES: O(CC)C(=O)C(c1ccc(cc1Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(cc1Cl)Cl)C(=O)OCC
• InChI: InChI=1S/C13H14Cl2O4/c1-3-18-12(16)11(13(17)19-4-2)9-6-5-8(14)7-10(9)15/h5-7,11H,3-4H2,1-2H3
• InChIKey: FIGCCTUCURBNIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-(2,4-dichlorophenyl)propanedioate
• IUPAC Traditional name: 1,3-diethyl 2-(2,4-dichlorophenyl)propanedioate
• Synonyms: (2,4-Dichlorophenyl)malonic acid diethyl ester; Diethyl (2,4-dichlorophenyl)malonate; Diethyl (2,4-dichlorophenyl)propanedioate; Diethyl 2-(2,4-dichlorophenyl)malonate; 2,4-二氯苯基丙二酸二乙酯

Database IDs

• CAS Number: 111544-93-5
• EC Number: None
• MDL Number: MFCD00831103
• PubChem SID: 162038918
• PubChem CID: 2736112

CALCULATED PROPERTIES

• Acid pKa: 11.204917
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5591655
• LogD (pH = 7.4): 3.5590982
• Log P: 3.5591664
• Molar Refractivity: 72.3023 cm^3
• Polarizability: 28.608603 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 136-139°C/0.05mm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 95%; 97%