Methyl 2-(cyanomethyl)benzoate

C₁₀H₉NO₂CAS 5597-04-6175.19 g/mol

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Ester Nitrile

Properties

Molecular formula: C₁₀H₉NO₂
Molar mass: 175.19 g/mol
Exact mass: 175.0633 Da
logP: 1.54Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H331 Toxic if inhaled100% of notifiers

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

Precautionary statements

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

5597-04-6

SMILES

COC(=O)C1=CC=CC=C1CC#N

InChIKey

CMADSXVGXNLKHA-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2/c1-13-10(12)9-5-3-2-4-8(9)6-7-11/h2-5H,6H2,1H3

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

Names and synonyms

1 names

2-Cyanomethylbenzoic acid methyl ester

Work with Methyl 2-(cyanomethyl)benzoate

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 2-(bromomethyl)benzoate2417-73-462 % similar Dimethyl phthalate131-11-359 % similar Methyl 4-(cyanomethyl)benzoate76469-88-056 % similar Methyl 2-[(aminosulfonyl)methyl]benzoate112941-26-156 % similar Methyl o-cyanobenzoate6587-24-255 % similar 2-(Cyanomethyl)benzoic acid6627-91-455 % similar Methyl 2-ethoxybenzoate3686-55-353 % similar Methyl 2-bromobenzoate610-94-651 % 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 Methyl 4-cyano-2-methylbenzoate103261-67-2 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

Elsewhere

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