Ethyl p-cyanobenzoate

C₁₀H₉NO₂CAS 7153-22-2175.19 g/mol

Open in Covalent MOL file

Ester Nitrile

Properties

Molecular formula: C₁₀H₉NO₂
Molar mass: 175.19 g/mol
Exact mass: 175.0633 Da
Melting point: 54 °C
Boiling point: 139–140 °C (at 11 Torr)
logP: 1.74Crippen 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 irritation97.5% of notifiers

Aggregated from 40 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

7153-22-2

SMILES

CCOC(=O)c1ccc(C#N)cc1

InChIKey

JLSSWDFCYXSLQX-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2/c1-2-13-10(12)9-5-3-8(7-11)4-6-9/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

6 names

Benzoic acid, 4-cyano-, ethyl ester
Benzoic acid, p-cyano-, ethyl ester
Ethyl 4-cyanobenzoate
NSC 62689
4-(Ethoxycarbonyl)benzonitrile
4-Cyanobenzoic acid ethyl ester

Work with Ethyl p-cyanobenzoate

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

Diethyl terephthalate636-09-970 % similar Diethyl 4,4'-biphenyldicarboxylate47230-38-664 % similar Ethyl benzoate93-89-064 % similar Methyl 4-cyanobenzoate1129-35-763 % similar Ethyl 4-methylbenzoate94-08-660 % similar Ethylparaben120-47-858 % similar Ethyl 4-ethoxybenzoate23676-09-758 % similar Ethyl 4-acetylbenzoate38430-55-658 % 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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