Ethyl trichloroacetate

HCID 10588CAS 515-84-4
Substructure searchFind similar structures

Basic information

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

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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 · 2 items

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

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 · 1 item

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

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]

Related reactions

16 records
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Linked notes

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