Methyl 4-cyano-2-methylbenzoate

C₁₀H₉NO₂CAS 103261-67-2175.19 g/mol

Open in Covalent MOL file

Ester Nitrile

Properties

Molecular formula: C₁₀H₉NO₂
Molar mass: 175.19 g/mol
Exact mass: 175.0633 Da
logP: 1.65Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 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

103261-67-2

SMILES

CC1=C(C=CC(=C1)C#N)C(=O)OC

InChIKey

PDQNYPAJSAVURS-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2/c1-7-5-8(6-11)3-4-9(7)10(12)13-2/h3-5H,1-2H3

Weigh it out

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

Work with Methyl 4-cyano-2-methylbenzoate

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 4-hydroxy-2-methylbenzoate57556-31-762 % similar Methyl 4-cyanobenzoate1129-35-758 % similar Methyl 4-methoxy-2-methylbenzoate35598-05-157 % similar Benzoic acid,4-bromo-2-methyl-,methyl ester99548-55-757 % similar Methyl 2-methylbenzoate89-71-457 % similar Methyl m-cyanobenzoate13531-48-156 % similar Methyl 4-formyl-2-methylbenzoate74733-23-655 % similar Methyl o-cyanobenzoate6587-24-253 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl indole-5-carboxylate1011-65-0 5-Methylindole-2-carboxylic acid10241-97-1 5-Methoxyindole-3-carbaldehyde10601-19-1 Methyl 1H-indole-2-carboxylate1202-04-6 1-Methyl-1H-indole-2-carboxylic acid16136-58-6 2,3,4,5-Tetrahydro-1H-1-benzazepine-2,5-dione16511-38-9 4-Hydroxy-1-methyl-2(1H)-quinolinone1677-46-9 1-Acetyl-3-indolinone16800-68-3

Elsewhere

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