4-Cyanobenzamide

C₈H₆N₂OCAS 3034-34-2146.15 g/mol

Open in Covalent MOL file

Amide Nitrile

Properties

Molecular formula: C₈H₆N₂O
Molar mass: 146.15 g/mol
Exact mass: 146.0480 Da
Melting point: 224 °C
logP: 0.66Crippen estimate
Polar surface area: 66.9 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation99.3% of notifiers
H412 Harmful to aquatic life with long lasting effects74.8% of notifiers

Aggregated from 139 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

3034-34-2

SMILES

N#Cc1ccc(C(N)=O)cc1

InChIKey

FUKWTMJZHKZKFA-UHFFFAOYSA-N

InChI

InChI=1S/C8H6N2O/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H2,10,11)

Weigh it out

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

Names and synonyms

4 names

Benzamide, 4-cyano-
Benzamide, p-cyano-
p-Cyanobenzamide
4-Carbamoylbenzonitrile

Work with 4-Cyanobenzamide

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

Terephthalamide3010-82-061 % similar 4′-Cyanoacetophenone1443-80-757 % similar 4-Cyanobenzophenone1503-49-757 % similar 4-Cyanobenzoyl chloride6068-72-057 % similar 4-Cyanobenzoic acid619-65-857 % similar 1,4-Dicyanobenzene623-26-752 % similar 4-Phenylbenzamide3815-20-152 % similar Methyl 4-cyanobenzoate1129-35-752 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Imidazo[1,2-A]pyridine-6-carbaldehyde116355-16-9 Imidazo(1,2-a)pyridine-2-carbaldehyde118000-43-4 1(2H)-Phthalazinone119-39-1 2(1H)-Quinoxalinone1196-57-2 2-Cyanobenzamide17174-98-0 1H-Indazole-5-carboxaldehyde253801-04-6 1H-Pyrrolo(2,3-c)pyridine-3-carbaldehyde25957-65-7 1H-Pyrrolo[3,2-B]pyridine-3-carboxaldehyde (9ci)276862-85-2

Elsewhere

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