(3E)-1,1,1-Trichloro-4-ethoxybut-3-en-2-one

C₆H₇Cl₃O₂CAS 83124-74-7217.47 g/mol

Open in Covalent MOL file

Alkene Alkyl halide Ether Ketone

Properties

Molecular formula: C₆H₇Cl₃O₂
Molar mass: 217.47 g/mol
Exact mass: 215.9512 Da
logP: 2.48Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3
Double bonds: EE/Z, in SMILES order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

83124-74-7

SMILES

CCO/C=C/C(=O)C(Cl)(Cl)Cl

InChIKey

VKNLVLNOHCTKII-ONEGZZNKSA-N

InChI

InChI=1S/C6H7Cl3O2/c1-2-11-4-3-5(10)6(7,8)9/h3-4H,2H2,1H3/b4-3+

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Names and synonyms

1 names

4-Ethoxy-1,1,1-trichloro-3-buten-2-one

Work with (3E)-1,1,1-Trichloro-4-ethoxybut-3-en-2-one

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Ethoxy-1,1,1-trifluoro-3-buten-2-one17129-06-563 % similar (3E)-4-Ethoxy-1,1,1-trifluoro-3-buten-2-one59938-06-663 % similar 3-Ethoxy-2-propenoyl chloride6191-99-753 % similar (E)-3-Ethoxyacrylic acid6192-01-453 % similar Ethyl 3-ethoxy-2-propenoate1001-26-950 % similar Ethyl (2E)-3-ethoxy-2-propenoate5941-55-950 % similar Ethyl trichloroacetate515-84-447 % similar Diethyl maleate141-05-938 % similar

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

Elsewhere

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