Description

Trichloroacetyl Chloride (CAS 76-02-8) is a highly reactive organic compound with the molecular formula C₂Cl₄O. This colorless to pale yellow liquid is widely used as a key intermediate in organic synthesis, particularly in the production of pharmaceuticals, agrochemicals, and specialty chemicals. Its IUPAC name, 2,2,2-Trichloroacetyl Chloride, reflects its structural composition, featuring a trichloromethyl group bonded to a carbonyl chloride moiety. The compound is known for its strong acylating properties, making it invaluable for introducing the trichloroacetyl group into target molecules. It should be handled with extreme care due to its corrosive nature and tendency to react violently with water, alcohols, and amines. Packaged in sealed, corrosion-resistant containers to ensure stability and safety during transport and storage.

Properties

• CAS Number: 76-02-8
• Complexity: 82.2
• IUPAC Name: 2,2,2-trichloroacetyl chloride
• InChI: InChI=1S/C2Cl4O/c3-1(7)2(4,5)6
• InChI Key: PVFOMCVHYWHZJE-UHFFFAOYSA-N
• Exact Mass: 181.867375
• Molecular Formula: C2Cl4O
• Molecular Weight: 181.8
• SMILES: C(=O)(C(Cl)(Cl)Cl)Cl
• Topological: 17.1
• Monoisotopic Mass: 179.870325
• Physical Description: Trichloroacetyl chloride appears as a colorless volatile liquid with a strong odor. Denser than water. Contact severely irritates skin, eyes and mucous membranes. May be very toxic by ingestion and inhalation. May be combustible.
• Color/Form: Liquid
• Boiling Point: 244 °F at 760 mmHg
• Melting Point: -31.8 °C
• Solubility: Sol in ether
• Density: 1.654 at 32 °F – Denser than water; will sink
• Vapor Pressure: 21.3 [mmHg]
• Refractive Index: Index of refraction: 1.4695 at 20 °C
• Synonyms: TRICHLOROACETYL CHLORIDE, 2,2,2-trichloroacetyl chloride, Superpalite, Acetyl chloride, trichloro-, Trichloroacetochloride, Trichloroacetic acid chloride, CCl3COCl, CCRIS 6764, NSC 190466, HSDB 6321, EINECS 200-926-7, Acetyl chloride, 2,2,2-trichloro-, UN2442, UNII-9SN86T76Y6, BRN 0774120, DTXSID9034070, 9SN86T76Y6, NSC-190466, DTXCID7014070, EC 200-926-7, 4-02-00-00519 (Beilstein Handbook Reference), TRICHLOROACETYL CHLORIDE [HSDB], UN 2442, Acetyl chloride, trichloro, 200-926-7, pvfomcvhywhzje-uhfffaoysa-n, 76-02-8, MFCD00000792, trichloroacetylchloride, Trichloro-acetylchloride, Trichloracetyl chloride, trichioroacetyl chloride, tnchloro-acetyl chloride, trichloro acetyl chloride, Trichloro-acetyl chloride, trichloro- acetyl chloride, SCHEMBL20973, Trichloroacetyl chloride, 99%, CHEMBL3186657, STR00116, Tox21_201070, NSC190466, STL280344, AKOS009029008, 2,2,2-tris(chloranyl)ethanoyl chloride, CAS-76-02-8, NCGC00090943-01, NCGC00090943-02, NCGC00258623-01, DB-075056, NS00009636, T0373, EN300-19249, Trichloroacetyl chloride [UN2442] [Corrosive], A838591, Q908780, Trichloroacetyl chloride, for GC derivatization, >=98.5%, 2,2,2-Trichloroacetyl Chloride; NSC 190466; Trichloroacetic Acid Chloride; Trichloroacetochloride;

Application

Trichloroacetyl Chloride is primarily employed as a versatile reagent in the synthesis of trichloroacetamide derivatives, which serve as intermediates in pharmaceutical manufacturing. It is also used in the production of herbicides and pesticides, where its reactivity enables the introduction of trichloroacetyl functional groups. Additionally, this compound finds application in peptide synthesis and as a precursor for other acyl chlorides in organic chemistry research.

Safety and Hazards

GHS Hazard Statements

• H290 (67.5%): May be corrosive to metals [Warning Corrosive to Metals]
• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H314 (99.4%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
• H318 (68.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H330 (31.9%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H335 (65.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H400 (65%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H410 (65%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P234, P260, P261, P264, P264+P265, P270, P271, P273, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P320, P321, P330, P363, P390, P391, P403+P233, P405, P406, and P501

Hazard Classes and Categories

• Met. Corr. 1 (67.5%)
• Acute Tox. 4 (100%)
• Skin Corr. 1A (99.4%)
• Eye Dam. 1 (68.8%)
• Acute Tox. 1 (31.9%)
• STOT SE 3 (65.6%)
• Aquatic Acute 1 (65%)
• Aquatic Chronic 1 (65%)

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