515-82-2

Basic information

• Product Name: N-(2,2,2-trichloro-1-hydroxyethyl)formamide
• Synonyms: N-(2,2,2-trichloro-1-hydroxyethyl)formamide;N-(2,2,2-trichloro-1-hydroxy-ethyl)methanamide
• CAS NO: 515-82-2
• Molecular Formula: C₃H₄Cl₃NO₂
• Molecular Weight: 192.42836
• EINECS: 208-210-6
• Mol File: 515-82-2.mol
• Article Data: 2

Chemical Properties

• Melting Point: 124-126°, also reported as 115-116° (Bennett, Campbell)
• Boiling Point: 348.4°Cat760mmHg
• Flash Point: 164.5°C
• Appearance: /
• Density: 1.6344 (rough estimate)
• Vapor Pressure: 3.09E-06mmHg at 25°C
• Refractive Index: 1.6300 (estimate)
• CAS DataBase Reference: N-(2,2,2-trichloro-1-hydroxyethyl)formamide(CAS DataBase Reference)
• NIST Chemistry Reference: N-(2,2,2-trichloro-1-hydroxyethyl)formamide(515-82-2)
• EPA Substance Registry System: N-(2,2,2-trichloro-1-hydroxyethyl)formamide(515-82-2)

Safety Data

• Hazardous Substances Data: 515-82-2(Hazardous Substances Data)

Usage

General Description

N-(2,2,2-trichloro-1-hydroxyethyl)formamide, also known as TRICHLOROACETALDEHYDE MONOHYDRATE (THA), is a synthetic chemical compound that is used as a pesticide and herbicide intermediate. It is a white crystalline solid with a pungent odor and is highly soluble in water. THA is considered toxic to aquatic life and may cause long-term adverse effects in the environment. In terms of human health, exposure to THA is harmful and can cause irritation to the skin, eyes, and respiratory system. It is important to handle and use THA with caution and to follow proper safety measures to minimize the risks of exposure.

InChI:InChI=1/C3H4Cl3NO2/c4-3(5,6)2(9)7-1-8/h1-2,9H,(H,7,8)

Upstream product

• 77287-34-4 formamide 
• 75-87-6 chloral 

Downstream Products

• 136861-87-5 2-(4-Chloro-3-fluorophenyl)-5-(4-propylphenyl)-pyridine 
• 3659-66-3 1,2,2,2-tetrachloro-1-formamidoethane 
• 5816-02-4 10,10'-(1,2-ethanediylidene)bisanthrone 

Relevant articles and documents

THE CRYSTAL AND ELECTRON STRUCTURE OF N-(2,2,2-TRICHLORO-1-MORPHOLINO-ETHYL) FORMAMIDE

The crystal structure was solved by direct methods and refined by the least squares method in a 9 x 9 block diagonal approximation using the anisotropic temperature parameters.The R-factor was decreased to a final value of 5.6percent for 970 observed reflextions.The crystal are monoclinic with a space group of P21/c and lattice parameters of a = 1.1056(11), b = 0.8913(11), c = 1.2023(16) nm, β = 96.32, and Z = 4.The crystal structure consists of discrete molecules between which hydrogen interactions of the N-HO and C-HO type were observed.The lengths of the N1-C3 (0.1432 nm) and C3-O1 (0.1203 nm) bonds and valence angles, C3-N1-C1 (119.9), N1-C3-O1 (126.5), indicate considerable delocalization of the ?-electrons and participation of the lone electrone pair on N1 nitrogen in the conjugation in the N1-C3-O1 molecular fragment.The CNDO/2 quantum chemical method was used to calculate the electron structure.Calculation for partial optimization of the dihedral angles, φ and ω, indicated that the most stable form is obtained for the values φ = 0, ψ = 120-150, 240-270 and ω = 150-210,330-30.