4-Methoxybenzenepropanenitrile

C₁₀H₁₁NOCAS 22442-48-4161.20 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₀H₁₁NO
Molar mass: 161.20 g/mol
Exact mass: 161.0841 Da
Boiling point: 172–173 °C (at 17 Torr)
logP: 2.15Crippen estimate
Polar surface area: 33.0 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

Identifiers

CAS number

22442-48-4

SMILES

COc1ccc(CCC#N)cc1

InChIKey

ORAXBZFDDWPRRD-UHFFFAOYSA-N

InChI

InChI=1S/C10H11NO/c1-12-10-6-4-9(5-7-10)3-2-8-11/h4-7H,2-3H2,1H3

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

Names and synonyms

6 names

Benzenepropanenitrile, 4-methoxy-
Hydrocinnamonitrile, p-methoxy-
3-(4-Methoxyphenyl)propionitrile
β-(4-Methoxyphenyl)propionitrile
3-(p-Methoxyphenyl)propionitrile
3-(4-Methoxyphenyl)propanenitrile

Work with 4-Methoxybenzenepropanenitrile

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

(4-Methoxyphenyl)acetonitrile104-47-269 % similar 4-Methoxyphenoxyacetonitrile22446-12-458 % similar Benzenepropanenitrile645-59-054 % similar 4-Propylanisole104-45-053 % similar Bis(4-methoxybenzyl)amine17061-62-053 % similar 3-(4-Methoxyphenyl)-1-propanol5406-18-853 % similar 3-(p-Hydroxyphenyl)propiononitrile17362-17-352 % similar 4-(2-Chloroethyl)phenyl methyl ether18217-00-052 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Ethoxy-1H-indole10501-17-4 5-Methoxy-2-methylindole1076-74-0 1,2,3,4-Tetrahydro-benzo(b)azepin-5-one1127-74-8 4-Phenyl-2-pyrrolidinone1198-97-6 N-Benzylacrylamide13304-62-6 3-(Methylphenylamino)-2-propenal14189-82-3 1-Acetylindoline16078-30-1 2,5,6-Trimethylbenzoxazole19219-98-8

Elsewhere

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