trichloroacetyl 2,2,2-trichloroacetate

• ChemBase ID: 111399
• Molecular Formular: C4Cl6O3
• Molecular Mass: 308.759
• Monoisotopic Mass: 305.79785994
• SMILES: ClC(Cl)(Cl)C(=O)OC(=O)C(Cl)(Cl)Cl
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)OC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C4Cl6O3/c5-3(6,7)1(11)13-2(12)4(8,9)10
• InChIKey: MEFKFJOEVLUFAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloroacetyl 2,2,2-trichloroacetate
• IUPAC Traditional name: trichloroacetic anhydride
• Synonyms: TRICHLOROACETIC ANHYDRIDE; Trichloroacetic anhydride; 三氯乙酸酐

Database IDs

• CAS Number: 4124-31-6
• EC Number: 223-925-3
• MDL Number: MFCD00000793
• Beilstein Number: 980355
• PubChem SID: 162097157; 24889464; 24862827
• PubChem CID: 20079

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1922574
• LogD (pH = 7.4): 3.1922574
• Log P: 3.1922574
• Molar Refractivity: 53.1112 cm^3
• Polarizability: 20.906885 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 139-141 °C/60 mmHg(lit.); 98-100°C/11mm
• Density: 1.69 g/mL at 25 °C(lit.); 1.690
• Refractive Index: 1.4840; n20/D 1.484(lit.); n20/D 1.485

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 22-35; 35
• Safety Statements: 20-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; 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: ≥98.0% (T); 95%
• Grade: purum; technical grade
• Linear Formula: (Cl3CCO)2O

DETAILS

MP Biomedicals - 05219017

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 367710

Packaging
25, 100 g in glass bottle