Methyl formylphenylacetate

C10H10O3CAS 5894-79-1178.19 g/mol

Open in Covalent MOL file
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

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P270, P301+P317, P330, P501

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

Weigh it out

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

Names and synonyms

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

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 alpha-phenylbenzeneacetate3469-00-961 % similar Methyl (R)-(-)-mandelate20698-91-356 % similar Methyl (2S)-2-hydroxy-2-phenylacetate21210-43-556 % similar (+-)-Methyl mandelate4358-87-656 % similar Methyl 2-phenylacetoacetate16648-44-553 % similar H-Phg-ome hcl15028-39-451 % similar D-Phenylglycine methyl ester hydrochloride19883-41-151 % similar Methyl 2-formyl-3-oxopropanoate50427-65-148 % 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-Methoxycinnamic acid17570-26-2 5-(2-Furyl)cyclohexane-1,3-dione1774-11-4 Methyl 4-hydroxycinnamate19367-38-5 3-Benzoylpropionic acid2051-95-8 2-(Acetyloxy)-1-phenylethanone2243-35-8

Elsewhere

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