chempirical

Methyl 3-formylbenzoate

C9H8O3CAS 52178-50-4164.16 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
52178-50-4
SMILES
COC(=O)C1=CC=CC(=C1)C=O
InChIKey
UVSBCUAQEZINCQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O3/c1-12-9(11)8-4-2-3-7(5-8)6-10/h2-6H,1H3

Weigh it out

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Work with Methyl 3-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 isophthalate1459-93-468 % similar m-Chlorobenzoic acid methyl ester2905-65-958 % similar Methyl m-fluorobenzoate455-68-558 % similar Methyl 3-bromobenzoate618-89-358 % similar Methyl m-toluate99-36-558 % similar Methyl 3-hydroxybenzoate19438-10-957 % similar Methyl 3-aminobenzoate4518-10-957 % similar Methyl m-methoxybenzoate5368-81-057 % 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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