1,3-dimethyl 2-chloropropanedioate

• ChemBase ID: 80731
• Molecular Formular: C5H7ClO4
• Molecular Mass: 166.55968
• Monoisotopic Mass: 166.00328638
• SMILES: O=C(C(C(=O)OC)Cl)OC
• Canonical SMILES: COC(=O)C(C(=O)OC)Cl
• InChI: InChI=1S/C5H7ClO4/c1-9-4(7)3(6)5(8)10-2/h3H,1-2H3
• InChIKey: LNBQBURECUEBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 2-chloropropanedioate
• IUPAC Traditional name: 1,3-dimethyl 2-chloropropanedioate
• Synonyms: Dimethyl 2-chloromalonate; Dimethyl chloromalonate; 氯丙二酸二甲酯

Database IDs

• CAS Number: 28868-76-0
• EC Number: 249-275-0
• MDL Number: MFCD00042837
• Beilstein Number: 1768415
• PubChem SID: 162067851; 24863315
• PubChem CID: 120070

CALCULATED PROPERTIES

• Acid pKa: 10.546756
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.60010034
• LogD (pH = 7.4): 0.59979486
• Log P: 0.6001042
• Molar Refractivity: 32.9152 cm^3
• Polarizability: 13.572967 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C/19 mmHg(lit.); 105-106°C/19mm
• Flash Point: 107 °C; 107°C; 224.6 °F
• Density: 1.305; 1.305 g/mL at 25 °C(lit.)
• Refractive Index: 1.4730; n20/D 1.437; n20/D 1.437(lit.)

Safety Information

• Storage Warning: Corrosive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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% (GC); 94%; 95+%
• Grade: technical
• Impurities: ~5% dimethyl dichloromalonate; 4-5% dimethyl dichloromalonate
• Linear Formula: ClCH(COOCH3)2

DETAILS

Sigma Aldrich - 374539

Packaging
25, 100 g in glass bottle