trichloroacetyl chloride

• ChemBase ID: 129978
• Molecular Formular: C2Cl4O
• Molecular Mass: 181.8328
• Monoisotopic Mass: 179.87032534
• SMILES: ClC(Cl)(Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C2Cl4O/c3-1(7)2(4,5)6
• InChIKey: PVFOMCVHYWHZJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloroacetyl chloride
• IUPAC Traditional name: trichloroacetyl chloride
• Synonyms: Trichloroacetyl chloride; Trichloroacetyl chloride; 三氯乙酰氯

Database IDs

• CAS Number: 76-02-8
• EC Number: 200-926-7
• MDL Number: MFCD00000792
• Beilstein Number: 774120
• PubChem SID: 24889444; 162224264; 24849149
• PubChem CID: 6420
• Chemspider ID: 6180
• Wikipedia Title: Trichloroacetyl_chloride

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0623724
• LogD (pH = 7.4): 2.0623724
• Log P: 2.0623724
• Molar Refractivity: 32.0168 cm^3
• Polarizability: 12.388826 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: miscible with diethyl ether
• Melting Point: -146°C; -57 °C(lit.)
• Boiling Point: 114-116 °C(lit.); 114-116°C; 117.9°C
• Flash Point: 100 °C; 212 °F
• Density: 1.62 g/cm^3 at 20°C; 1.620 g/mL at 20 °C; 1.629; 1.629 g/mL at 25 °C(lit.)
• Refractive Index: 1.4700; n20/D 1.470(lit.); n20/D 1.471
• Vapor Pressure: 16 mmHg ( 20 °C)
• Std enthalpy of formation: -280.0 kJ?mol^-1

Safety Information

• Storage Warning: Moisture Sensitive
• RTECS: AO7140000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2442; UN2442
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 14-22-26-34
• Safety Statements: 26-28-36/37/39-45; 4-8-9-20-26-28-30-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H330-H314-H318; H302-H314-H330
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310; P260-P301+P310-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2442 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥98.0% (AT); 99%
• Grade: purum
• Linear Formula: Cl3CCOCl

DETAILS

Sigma Aldrich - 151599

Packaging
25, 100, 500 g in glass bottle

Sigma Aldrich - 91090

Other Notes
Acylation of enol ethers1