Methyl trichloroacetate

C₃H₃Cl₃O₂CAS 598-99-2177.41 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₃H₃Cl₃O₂
Molar mass: 177.41 g/mol
Exact mass: 175.9199 Da
Density: 1.515 g/mL (at 20 °C)
Melting point: −17.5 °C
Boiling point: 153.8 °C
logP: 1.53Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 0

Identifiers

CAS number

598-99-2

SMILES

COC(=O)C(Cl)(Cl)Cl

InChIKey

VHFUHRXYRYWELT-UHFFFAOYSA-N

InChI

InChI=1S/C3H3Cl3O2/c1-8-2(7)3(4,5)6/h1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names

Acetic acid, 2,2,2-trichloro-, methyl ester
Acetic acid, trichloro-, methyl ester
NSC 38452
Methyl α,α,α-trichloroacetate
Trichloroacetic acid methyl ester

Work with Methyl 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

Methyl pivalate598-98-159 % similar Trichloroacetic anhydride4124-31-657 % similar Methyl 2-chloro-2,2-difluoroacetate1514-87-056 % similar Dimethyl difluoromalonate379-95-350 % similar Methyl trifluoroacetate431-47-050 % similar Ethyl trichloroacetate515-84-450 % similar Dimethyl 1,1-cyclopropanedicarboxylate6914-71-250 % similar Methyl 2-hydroxyisobutyrate2110-78-346 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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