2,2-dichloroacetyl 2,2-dichloroacetate

• ChemBase ID: 91682
• Molecular Formular: C4H2Cl4O3
• Molecular Mass: 239.86888
• Monoisotopic Mass: 237.87580464
• SMILES: ClC(Cl)C(=O)OC(=O)C(Cl)Cl
• Canonical SMILES: ClC(C(=O)OC(=O)C(Cl)Cl)Cl
• InChI: InChI=1S/C4H2Cl4O3/c5-1(6)3(9)11-4(10)2(7)8/h1-2H
• InChIKey: RQHMQURGSQBBJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dichloroacetyl 2,2-dichloroacetate
• IUPAC Traditional name: 2,2-dichloroacetyl 2,2-dichloroacetate
• Synonyms: Dichloroacetic anhydride 96%; Dichloroacetic anhydride; 二氯乙酸酐

Database IDs

• CAS Number: 4124-30-5
• EC Number: 223-924-8
• MDL Number: MFCD00000842
• Beilstein Number: 512173
• PubChem SID: 24848942; 24859948; 162078381
• PubChem CID: 77772

CALCULATED PROPERTIES

• Acid pKa: 18.252516
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4838705
• LogD (pH = 7.4): 2.4838705
• Log P: 2.2505372
• Molar Refractivity: 42.0336 cm^3
• Polarizability: 16.913021 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~30 °C; 29°C
• Boiling Point: 214-216 °C(lit.); 214-216°C
• Flash Point: 110 °C; 110°C; 230 °F
• Density: 1.574; 1.574 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.483; n20/D 1.483(lit.)

Safety Information

• Storage Warning: Corrosive/Toxic/Harmful/Moisture Sensitive/Store under Argon
• RTECS: AG6300000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311-H314-H332
• 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 2923 8/PG 3

Product Information

• Purity: ≥94% (T); 85%; 96%
• Grade: technical; technical grade
• Linear Formula: (Cl2CHCO)2O

DETAILS

Sigma Aldrich - 331295

Packaging
5 g in glass bottle