chempirical

Methyl formylphenylacetate

C10H10O3CAS 5894-79-1178.19 g/mol

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OOO
AldehydeEster

Properties

Molecular formula
C10H10O3
Molar mass
178.19 g/mol
Exact mass
178.0630 Da
Melting point
104 °C
Boiling point
135–136 °C (at 14 Torr)
logP
1.14Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
5894-79-1
SMILES
COC(=O)C(C=O)c1ccccc1
InChIKey
ORJFSDFCHJQCOH-UHFFFAOYSA-N
InChI
InChI=1S/C10H10O3/c1-13-10(12)9(7-11)8-5-3-2-4-6-8/h2-7,9H,1H3

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Names and synonyms

4 names
  • Benzeneacetic acid, α-formyl-, methyl ester
  • Malonaldehydic acid, phenyl-, methyl ester
  • Methyl α-formylbenzeneacetate
  • Methyl α-formylphenylacetate

Work with Methyl formylphenylacetate

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

Methyl α-phenylbenzeneacetate3469-00-961 % similar (±)-Methyl mandelate4358-87-656 % similar D-Phenylglycine methyl ester hydrochloride19883-41-151 % similar Carbomethoxymethylenetriphenylphosphorane2605-67-645 % similar Methyl (αS)-α-hydroxybenzenepropanoate13673-95-544 % similar Phenylalanine methyl ester2577-90-444 % similar Methyl 1-benzylpiperidine-4-carboxylate10315-06-743 % similar 1-Benzyl-2-(methoxycarbonyl)azetidine18085-37-543 % 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 Ethyl benzoylformate1603-79-8 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

Elsewhere

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