Ethyl 2-thienylglyoxylate

C₈H₈O₃SCAS 4075-58-5184.21 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₈O₃S
Molar mass: 184.21 g/mol
Exact mass: 184.0194 Da
Boiling point: 115–120 °C (at 3 Torr)
logP: 1.49Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4075-58-5

SMILES

CCOC(=O)C(=O)c1cccs1

InChIKey

GHOVLEQTRNXASK-UHFFFAOYSA-N

InChI

InChI=1S/C8H8O3S/c1-2-11-8(10)7(9)6-4-3-5-12-6/h3-5H,2H2,1H3

Weigh it out

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

Names and synonyms

11 names

2-Thiopheneacetic acid, α-oxo-, ethyl ester
2-Thiopheneglyoxylic acid, ethyl ester
Ethyl 2-oxo-2-(2′-thienyl)acetate
Ethyl 2-thiopheneglyoxylate
Ethyl α-oxo-2-thiopheneacetate
Ethyl 2-oxo-2-(2-thienyl)ethanoate
Ethyl 2-oxo-2-thienylacetate
Ethyl oxo(2-thienyl)acetate
2-Oxo-2-(thiophen-2-yl)acetic acid ethyl ester
Ethyl 2-oxo-2-(2-thienyl)acetate
Ethyl 2-oxo-2-(thiophen-2-yl)acetate

Work with Ethyl 2-thienylglyoxylate

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

Ethyl 2-thiophenecarboxylate2810-04-063 % similar Ethyl benzoylformate1603-79-858 % similar 2,2'-Thenil7333-07-558 % similar 3-Oxo-3-thiophen-2-yl-propionic acid ethyl ester13669-10-855 % similar Ethyl 4-chlorobenzoylformate34966-48-850 % similar Ethyl 3-chlorobenzoylformate62123-73-350 % similar Ethyl 2-(4-methoxyphenyl)-2-oxoacetate40140-16-749 % similar Ethyl (4-tert-butylphenyl)(oxo)acetate80120-36-149 % similar

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

Same formula

Poly(4-styrenesulfonic acid)28210-41-5 γ-Oxo-2-thiophenebutanoic acid4653-08-1 4-(Methylsulfonyl)benzaldehyde5398-77-6

Elsewhere

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