4-Methoxycarbonylmethyl-benzoic acid methyl ester

C₁₁H₁₂O₄CAS 52787-14-1208.21 g/mol

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Properties

Molecular formula: C₁₁H₁₂O₄
Molar mass: 208.21 g/mol
Exact mass: 208.0736 Da
logP: 1.19Crippen estimate
Polar surface area: 52.6 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 3

Hazards

Warning

H319 Causes serious eye irritation100% of notifiers

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

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number

52787-14-1

SMILES

COC(=O)CC1=CC=C(C=C1)C(=O)OC

InChIKey

QAQYBHOZQQRJBA-UHFFFAOYSA-N

InChI

InChI=1S/C11H12O4/c1-14-10(12)7-8-3-5-9(6-4-8)11(13)15-2/h3-6H,7H2,1-2H3

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Names and synonyms

1 names

Benzeneacetic acid, 4-(methoxycarbonyl)-, methyl ester

Work with 4-Methoxycarbonylmethyl-benzoic acid methyl ester

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 terephthalate120-61-664 % similar p-Tolylacetic acid methyl ester23786-13-264 % similar Methyl phenylacetate101-41-763 % similar Methyl (4-hydroxyphenyl)acetate14199-15-662 % similar Methyl 4-(aminomethyl)benzoate18469-52-862 % similar Methyl 4-methoxybenzeneacetate23786-14-362 % similar Methyl 4-(bromomethyl)benzoate2417-72-362 % similar Methyl 4-(chloromethyl)benzoate34040-64-762 % similar

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

Same formula

Ethyl caffeate102-37-4 3-(2,5-Dimethoxyphenyl)-2-propenoic acid10538-51-9 Methyl (2R,3S)-3-(4-methoxyphenyl)-2-oxiranecarboxylate105560-93-8 3,4-Dimethoxycinnamic acid14737-89-4 2',5'-Dimethoxycinnamic acid161282-95-7 6,7-Dimethoxy-1,4-dihydro-3H-isochromen-3-one16135-41-4 (2E)-3-(2,4-Dimethoxyphenyl)-2-propenoic acid16909-09-4 3-(3,5-Dimethoxyphenyl)-2-propenoic acid16909-11-8

Elsewhere

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