chempirical

Ethyl benzoylformate

C10H10O3CAS 1603-79-8178.19 g/mol

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EsterKetone

Properties

Molecular formula
C10H10O3
Molar mass
178.19 g/mol
Exact mass
178.0630 Da
Density
1.1255 g/mL (at 13.35 °C)
Boiling point
256.5 °C
logP
1.43Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Hazards

Not classified as hazardous under GHS by 39 ECHA notifiers. Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
1603-79-8
SMILES
CCOC(=O)C(=O)c1ccccc1
InChIKey
QKLCQKPAECHXCQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-2-13-10(12)9(11)8-6-4-3-5-7-8/h3-7H,2H2,1H3

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

Names and synonyms

12 names
  • Benzeneacetic acid, α-oxo-, ethyl ester
  • Glyoxylic acid, phenyl-, ethyl ester
  • Ethyl phenylglyoxylate
  • Ethyl oxophenylacetate
  • Ethyl 2-oxo-2-phenylacetate
  • Ethyl α-oxobenzeneacetate
  • Phenylglyoxylic acid ethyl ester
  • α-Oxobenzeneacetic acid ethyl ester
  • NSC 6766
  • 2-Oxo-2-phenylacetic acid ethyl ester
  • Ethyl 2-phenyl-2-oxoacetate
  • 2-Phenyl-2-oxoacetic acid ethyl ester

Reactions

Work with Ethyl benzoylformate

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 phenylglyoxylate15206-55-059 % similar Ethyl benzoate93-89-059 % similar Ethyl 2-thienylglyoxylate4075-58-558 % similar Ethyl 2-cyano-3,3-diphenylacrylate5232-99-558 % similar Diethyl benzylidenemalonate5292-53-556 % similar Ethyl oxanilate1457-85-854 % similar Ethyl α-oxobenzenebutanoate64920-29-254 % similar (Carbethoxyethylidene)triphenylphosphorane5717-37-353 % similar

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

Same formula

trans-2-Methoxycinnamic acid1011-54-7 1-[4-(Acetyloxy)phenyl]ethanone13031-43-1 3-Benzoylpropionic acid2051-95-8 2-(Acetyloxy)-1-phenylethanone2243-35-8 1-[3-(Acetyloxy)phenyl]ethanone2454-35-5 3,4-Methylenedioxypropiophenone28281-49-4 1-(2,3-Dihydro-1,4-benzodioxin-6-yl)ethanone2879-20-1 Calone28940-11-6

Elsewhere

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