Basic information
- CAS
594-65-0- Standard SMILES
NC(=O)C(Cl)(Cl)Cl- InChIKey
UPQQXPKAYZYUKO-UHFFFAOYSA-N- Molecular formula
- C2H2Cl3NO
- Average molar mass
- 162.4 g/mol
- Monoisotopic mass
- 160.92019672
Names & identifiers
- Preferred name
- Trichloroacetamide
- IUPAC
- 2,2,2-trichloroacetamide
- English name
- 2,2,2-Trichloroacetamide
- Molecular formula
- C2H2Cl3NO
- Molecular weight
- 162.4
Names & synonyms
2,2,2-TrichloroacetamideTrichloroacetamide594-65-0ACETAMIDE, 2,2,2-TRICHLORO-Amid kyseliny trichloroctoveDTXSID5021671DTXCID801671I8BL3305RONSC-16599RefChem:190999209-849-3trichloroacetimidate
Show more names
chloraloxime2,2,2-TrichloroacetaTrichloroacetaldoximeTrichloroacetaMide 99%Trichloroacetamide >2,2,2-TRICHLOROACETAMIDEalpha-trichloro-acetamid2,2,2-trichloro-acetamid
2,2,2-Chloroacetamide2,2,2-Trichloro-acetamideMFCD00008009SCHEMBL116271Acetamide, .alpha.-trichloro-CHEMBL331157.alpha.,.alpha.,.alpha.-TrichloroacetamideEN300-19420
Database identifiers
- CAS
594-65-0- PubChem CID
- 61144
- DTXSID
DTXSID5021671- ChEMBL
CHEMBL331157- UNII
- I8BL3305RO
- EC Number
- 209-849-3
- Nikkaji
- J55.332H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 43.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 85.4
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Other Nitrogen Compounds
SpringerMaterials PropertiesMoessbauer quadrupole effect
LogP1.04
Vapor Pressure0.01 [mmHg]
Physical DescriptionWhite solid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 139 · 139-141 °C(lit.)
- Boiling point
- 238 · 238-240 °C(lit.)
- Density
- 1.4985 · 1.4985 (rough estimate)
- refractive index
- 1.545 · 1.5450 (estimate)
- Flash point
- 238 · 238-240°C
- storage temp.
- -20 °C · -20°C Freezer, Under inert atmosphere
- solubility
- 0.1 g/mL, · methanol: 0.1 g/mL, clear
- pka
- 12.75 · 12.75±0.50(Predicted)
- form
- Powder, Crystals and/or Chunks
- color
- White to off-white
- Water Solubility
- 13 g/L · 13 g/L (20 ºC)
- BRN
- 1754028 · 1754028
- Stability
- Stable. Incompatible with strong acids, strong bases, strong oxidizing agents, strong reducing agents.
- InChI
- 1S/C2H2Cl3NO/c3-2(4,5)1(6)7/h(H2,6,7)
- InChIKey
- UPQQXPKAYZYUKO-UHFFFAOYSA-N
- SMILES
- NC(=O)C(Cl)(Cl)Cl
- CAS DataBase Reference
- 594 · 594-65-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 8 BL3305RO · I8BL3305RO
- NIST Chemistry Reference
- 2 · Acetamide, 2,2,2-trichloro-(594-65-0)
- EPA Substance Registry System
- 2 · Acetamide, 2,2,2-trichloro- (594-65-0)
- UNSPSC Code
- 12352100 · 12352100
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319
- Precautionary statements
- 305 · P305+P351+P338
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- T,Xn,Xi
- Risk Statements
- 23 · 23/24/25-36/37/38-22-36
- Safety Statements
- 36 · 36/37-45-37/39-26
- RIDADR
- 2811 · UN 2811 6.1/PG 3
- WGK Germany
- 3 · 3
- RTECS
- 9275000 · AC9275000
- TSCA
- TSCA listed
- HS Code
- 29241900 · 29241900
- Storage Class
- 13 · 13 - Non Combustible Solids
- Hazard Classifications
- 2 · Eye Irrit. 2
- Toxicity
- 500 mg/kg · LDLo orl-rat: 500 mg/kg JPETAB 90,260,47
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (21.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 51 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Acetamide, 2,2,2-trichloro-
Status: Active Update: 15-09-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24001
Acetamide, 2,2,2-trichloro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant; [Acros Organics MSDS] See Chloroacetamide. See 2,2,2-Trifluoroacetamide.
Hazard Classes and CategoriesAcute Tox. 4 (21.6%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AC9275000
- ridadr
- UN 2811 6.1/PG 3
- hs_code
- 29241900
- Toxicity
- LDLo orl-rat: 500 mg/kg JPETAB 90,260,47
- risk_code
- 23/24/25-36/37/38-22-36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- T,Xn,Xi
- safety_code
- 36/37-45-37/39-26
- Storage Class
- 13 - Non Combustible Solids
- Hazard statements
- H319
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetamide, 2,2,2-trichloro-: ACTIVE
Applications
Uses2,2,2-Trichloroacetamide was an aliphatic halogenated DBP precursor identified in drinking water treatment; a pollutant.
General DescriptionTrichloroacetamide is the major degradation product of trichloroacetonitrile.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
6 records
Compound notes
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