Ethyl trichloroacetate
Basic information
- CAS
515-84-4- Standard SMILES
CCOC(=O)C(Cl)(Cl)Cl- InChIKey
SJMLNDPIJZBEKY-UHFFFAOYSA-N- Molecular formula
- C4H5Cl3O2
- Average molar mass
- 191.44 g/mol
- Monoisotopic mass
- 189.93551244
Names & identifiers
- Preferred name
- Ethyl trichloroacetate
- IUPAC
- ethyl 2,2,2-trichloroacetate
- English name
- Ethyl trichloroacetate
- Molecular formula
- C4H5Cl3O2
- Molecular weight
- 191.44
Names & synonyms
ETHYL TRICHLOROACETATE515-84-4BR8FKN5Z55NSC-8829DTXSID9060158Acetic acid, 2,2,2-trichloro-, ethyl esterRefChem:139064DTXCID9041029208-212-7ethyl 2,2,2-trichloroacetateAcetic acid, trichloro-, ethyl esterMFCD00000795
Show more names
ethyl trichloTrichloroacetaRARECHEM AL BI 1451EthyltrichloracetatethyltrichloracetateBiapenem Impurity 45Ethyl trichloroacetatTadalafil Impurity 69
Acetic acid, ester with trichloroethanolTadalafil Impurity 592,2,2-trichloroacetic acid ethyl esterethyl-2,2,2-trichloroacetateSB40694AS-53570SY049287Q27274835
Database identifiers
- CAS
515-84-4- PubChem CID
- 10588
- DTXSID
DTXSID9060158- UNII
- BR8FKN5Z55
- EC Number
- 208-212-7
- Nikkaji
- J133.546D
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 107
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
LogP2.39
Physicochemical properties
- Melting point
- 237 °C · 237 °C
- Boiling point
- 168 °C · 168 °C (lit.)
- Density
- 1.378 g/mL · 1.378 g/mL at 25 °C (lit.)
- vapor pressure
- 2.34 hPa · 2.34hPa at 25℃
- refractive index
- 20 · n20/D 1.453(lit.)
- Flash point
- 149 °F · 149 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- alcohol: miscible(lit.)
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- immiscible
- Merck
- 14 · 14,9627
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): 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 44 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Status: Active Update: 28-01-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/9982
Acetic acid, trichloro-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 29154000
- risk_code
- 22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-37/39-24/25
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2,2,2-trichloro-, ethyl ester: ACTIVE
Applications
UsesEthyl trichloroacetate was used in the synthesis of dichlorocarbon precursor, phenyl(trichloromethyl)methyl.
General DescriptionEthyl trichloroacetate undergoes atom-transfer radical addition reaction with styrene catalyzed by the Ru-pentamethylcyclopentadienyl complexes.
Preparation methods
PreparationEthyl trichloroacetate is synthesized from trichloroacetic acid and ethyl alcohol by the esterification reaction. synthesis steps: Trichloroacetic acid(TCA), anhydrous ethyl alcohol and sulfuric acid are heated together and refluxed for 6 h. After cooling, the ester layer is separated by pouring into water, neutralized with 5-10% sodium carbonate solution, washed with water and dried overnight with anhydrous calcium chloride. After filtration, distillation was carried out to obtain the finished product. Yield 75%.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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