Methyl 3-cyano-4-methoxybenzoate

C₁₀H₉NO₃CAS 25978-74-9191.19 g/mol

Open in Covalent MOL file

Ester Ether Nitrile

Properties

Molecular formula: C₁₀H₉NO₃
Molar mass: 191.19 g/mol
Exact mass: 191.0582 Da
logP: 1.35Crippen estimate
Polar surface area: 59.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation20% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation20% of notifiers

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

25978-74-9

SMILES

COC1=C(C=C(C=C1)C(=O)OC)C#N

InChIKey

RYJSFYBJYKFNCF-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO3/c1-13-9-4-3-7(10(12)14-2)5-8(9)6-11/h3-5H,1-2H3

Weigh it out

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

Work with Methyl 3-cyano-4-methoxybenzoate

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 3,4-dimethoxybenzoate2150-38-165 % similar Methyl 4-cyano-3-fluorobenzoate268734-34-562 % similar Methyl 3-amino-4-methoxybenzoate24812-90-660 % similar Methyl 3-iodo-4-methoxybenzoate35387-93-059 % similar Methyl 3-bromo-4-methoxybenzoate35450-37-459 % similar Methyl 3-chloro-4-methoxybenzoate37908-98-859 % similar Methyl 3-hydroxy-4-methoxybenzoate6702-50-759 % similar Methyl 4-cyanobenzoate1129-35-756 % similar

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

Same formula

5-Methoxy-1H-indole-3-carboxylic acid10242-01-0 4-Methoxy-1H-indole-2-carboxylic acid103260-65-7 7-Methoxy-1H-indole-3-carboxylic acid128717-77-1 5-Hydroxyindoleacetic acid1321-73-9 2-Oxindole-6-carboxylic acid methyl ester14192-26-8 (S)-(-)-4-Benzyloxazolidine-2,5-dione14825-82-2 6-Methoxy-1H-indole-2-carboxylic acid16732-73-3 Methyl oxindole-5-carboxylate199328-10-4

Elsewhere

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