chempirical

Methyl 2-formylbenzoate

C9H8O3CAS 4122-56-9164.16 g/mol

Open in Covalent MOL file
OOO
AldehydeEster

Properties

Molecular formula
C9H8O3
Molar mass
164.16 g/mol
Exact mass
164.0473 Da
logP
1.29Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

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
4122-56-9
SMILES
COC(=O)C1=CC=CC=C1C=O
InChIKey
YRMODRRGEUGHTF-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3

Weigh it out

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

Work with Methyl 2-formylbenzoate

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

Dimethyl phthalate131-11-366 % similar Methyl 3-formyl-2-nitrobenzoate138229-59-161 % similar Methyl 5-bromo-2-formylbenzoate1016163-89-561 % similar Methyl 2-bromobenzoate610-94-656 % similar Methyl 2-methylbenzoate89-71-456 % similar Methyl salicylate119-36-854 % similar Methyl anthranilate134-20-354 % similar Methyl 2-fluorobenzoate394-35-454 % similar

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

Same formula

Carbic anhydride129-64-6 trans-3-Hydroxycinnamic acid14755-02-3 Methyl phenylglyoxylate15206-55-0 Phenylpyruvic acid156-06-9 Methyl 4-formylbenzoate1571-08-0 2,3-Dihydrobenzofuran-2-carboxylic acid1914-60-9 Himic anhydride2746-19-2 7-Methoxy-3H-isobenzofuran-1-one28281-58-5

Elsewhere

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