1,3-diethyl 2-chloropropanedioate

• ChemBase ID: 106730
• Molecular Formular: C7H11ClO4
• Molecular Mass: 194.61284
• Monoisotopic Mass: 194.03458651
• SMILES: CCOC(=O)C(Cl)C(=O)OCC
• Canonical SMILES: CCOC(=O)C(C(=O)OCC)Cl
• InChI: InChI=1S/C7H11ClO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
• InChIKey: WLWCQKMQYZFTDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl 2-chloropropanedioate
• IUPAC Traditional name: 1,3-diethyl 2-chloropropanedioate
• Synonyms: DIETHYL CHLOROMALONATE; Diethyl chloromalonate; Diethyl 2-chloromalonate; 2-Chloropropanedioic Acid 1,3-Diethyl Ester; Chloromalonic Acid Diethyl Ester; Chloropropanedioic Acid Diethyl Ester; Chloropropanedioic Acid Ethyl Ester; Diethyl Monochloromalonate; Ethyl Chloromalonate; NSC 227952; α-Chlorodiethyl Malonate; 氯代丙二酸二乙酯

Database IDs

• CAS Number: 14064-10-9
• EC Number: 237-913-0
• MDL Number: MFCD00009140
• PubChem SID: 24867397; 162088308
• PubChem CID: 84182

CALCULATED PROPERTIES

• Acid pKa: 10.1473
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3137103
• LogD (pH = 7.4): 1.3129444
• Log P: 1.3137201
• Molar Refractivity: 42.4124 cm^3
• Polarizability: 17.173607 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate; hloroform
• Apperance: Clear Colourless Liquid
• Flash Point: 113 °C; 235.4 °F
• Density: 1.204 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.432(lit.)

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335-H400
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 2

Product Information

• Purity: 95%; 95+%
• Linear Formula: ClCH(CO2C2H5)2

DETAILS

MP Biomedicals - 05201223

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 437786

Packaging
5, 25 mL in glass bottle

Toronto Research Chemicals - D444060

A compound used in the models of aquatic toxicity developed (QSAR). Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis.

REFERENCES

• Kubinyi, H., et al.: J. Med. Chem., 41, 2553 (1998)
• Hengstler, J., et al.: Toxicology, 220, 232 (1998)