Ethyl trichloroacetate
Properties
- Molecular formula
- C4H5Cl3O2
- Molar mass
- 191.43 g/mol
- Exact mass
- 189.9355 Da
- Density
- 1.3886 g/mL (at 20 °C)
- Melting point
- 237 °C
- Boiling point
- 167.5 °C
- logP
- 1.92Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 1
Hazards
Warning
- H302 Harmful if swallowed100% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation93.2% of notifiers
- H335 May cause respiratory irritation90.9% of notifiers
Aggregated from 44 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
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, P501
Identifiers
CAS number
515-84-4SMILES
CCOC(=O)C(Cl)(Cl)ClInChIKey
SJMLNDPIJZBEKY-UHFFFAOYSA-NInChI
InChI=1S/C4H5Cl3O2/c1-2-9-3(8)4(5,6)7/h2H2,1H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
3 names
- Acetic acid, 2,2,2-trichloro-, ethyl ester
- Acetic acid, trichloro-, ethyl ester
- NSC 8829
Work with Ethyl trichloroacetate
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Ethyl 2-chloro-2,2-difluoroacetate383-62-061 % similar
Diethyl cyclopropane-1,1-dicarboxylate1559-02-058 % similar
Ethyl pivalate3938-95-258 % similar
Diethyl bis(hydroxymethyl)malonate20605-01-057 % similar
1,4-Diethyl 2,2,3,3-tetrafluorobutanedioate377-71-956 % similar
Ethyl trifluoroacetate383-63-156 % similar
1,3-Diethyl 2,2-dibromopropanedioate631-22-156 % similar
Diethyl 2,2-difluoromalonate680-65-956 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.