Methyl (4-cyanophenyl)acetate

C₁₀H₉NO₂CAS 52798-01-3175.19 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: 1.27Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

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 irritation100% 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

52798-01-3

SMILES

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

InChIKey

OHTZXQYRHDVXLJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Work with Methyl (4-cyanophenyl)acetate

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 phenylacetate101-41-764 % similar p-Tolylacetic acid methyl ester23786-13-260 % similar Methyl (4-hydroxyphenyl)acetate14199-15-658 % similar Methyl 4-methoxybenzeneacetate23786-14-358 % similar Methyl (4-bromophenyl)acetate41841-16-158 % similar Methyl 4-chlorobenzeneacetate52449-43-158 % similar Methyl 2-(4-(bromomethyl)phenyl)acetate7398-42-758 % similar 4-Methoxycarbonylmethyl-benzoic acid methyl ester52787-14-157 % 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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