2,2,2-Trichloroethylacetate

HCID 12241

Notes Reactions

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Basic information

CAS: 625-24-1
Standard SMILES: CC(=O)OCC(Cl)(Cl)Cl
InChIKey: XHAXVDWUMCHTCY-UHFFFAOYSA-N
Molecular formula: C4H5Cl3O2
Average molar mass: 191.44 g/mol
Monoisotopic mass: 189.93551244

Overview

structure in first source

Names & identifiers

Preferred name: 2,2,2-Trichloroethylacetate
IUPAC: 2,2,2-trichloroethyl acetate
English name: 2,2,2-Trichloroethyl acetate
Molecular formula: C4H5Cl3O2
Molecular weight: 191.44

Names & synonyms

2,2,2-TRICHLOROETHYLACETATERefChem:4404032,2,2-Trichloroethyl acetate625-24-1ACETIC ACID, 2,2,2-TRICHLOROETHYL ESTERBRN 1757888trichioroethyl acetateSCHEMBL732714SCHEMBL7550422DTXSID40211537AKOS025295557acetic acid 2,2,2-trichloro-ethyl ester

Show more names

2,2,2-trichloroethyl ethanoateEthanol, 2,2,2-trichloro-, 1-acetate

2,2,2-Trichloroethyl acetate, >=98.0% (GC)

Database identifiers

CAS: 625-24-1
PubChem CID: 12241
DTXSID: DTXSID40211537
EC Number: 621-714-4
Nikkaji: J74.797A

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 9
Formal charge: 0
Complexity: 107

Physicochemical properties

Boiling point: 62 °C · 62 °C(Press: 13 Torr)
Density: 1.401 g/mL · 1.401 g/mL at 20 °C (lit.)
refractive index: 20 · n20/D 1.457
BRN: 1757888 · 1757888
InChI: 1S/C4H5Cl3O2/c1-3(8)9-2-4(5,6)7/h2H2,1H3
InChIKey: XHAXVDWUMCHTCY-UHFFFAOYSA-N
SMILES: CC(=O)OCC(Cl)(Cl)Cl
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 305 · P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: T
Risk Statements: 23 · 23/24/25
Safety Statements: 36 · 36/37/39-45
WGK Germany: 3 · 3
RTECS: 8300000 · AJ8300000
F: 10 · 10-21
Storage Class: 10 · 10 - Combustible liquids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (97.4%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P321, P330, P361+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.4%)

Safety data

F: 10-21
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: AJ8300000
risk_code: 23/24/25
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: T
safety_code: 36/37/39-45
Storage Class: 10 - Combustible liquids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses2,2,2-Trichloroethyl acetate may be used in the enzyme catalyzed synthesis of enantiomerically pure prostaglandin intermediate, (1S,4R)-(-)-4-hydroxy-2-cyclopentenyl acetate.

General Description2,2,2-Trichloroethyl acetate is used as acetyl donor in anhydrous, enzyme-catalyzed enantioselective acetylations.