chempirical

Methyl (4-cyanophenyl)acetate

C10H9NO2CAS 52798-01-3175.19 g/mol

Open in Covalent MOL file
OON
EsterNitrile

Properties

Molecular formula
C10H9NO2
Molar mass
175.19 g/mol
Exact mass
175.0633 Da
logP
1.27Crippen estimate
Polar surface area
50.1 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

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

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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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