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

• ChemBase ID: 296158
• Molecular Formular: C13H14Cl2O4
• Molecular Mass: 305.15386
• Monoisotopic Mass: 304.02691429
• SMILES: CCOC(=O)C(c1ccc(c(c1)Cl)Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)Cl)Cl)C(=O)OCC
• InChI: InChI=1S/C13H14Cl2O4/c1-3-18-12(16)11(13(17)19-4-2)8-5-6-9(14)10(15)7-8/h5-7,11H,3-4H2,1-2H3
• InChIKey: GZSMDWSQPZMQDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 28751-26-0
• EC Number: None
• MDL Number: MFCD02180874
• PubChem SID: 180681689
• PubChem CID: 6710867

CALCULATED PROPERTIES

• Acid pKa: 11.480353
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.559166
• LogD (pH = 7.4): 3.5591302
• Log P: 3.5591664
• Molar Refractivity: 72.3023 cm^3
• Polarizability: 28.631119 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%