3-(4-tert-Butylphenyl)-3-oxopropanenitrile

C₁₃H₁₅NOCAS 475270-04-3201.27 g/mol

Open in Covalent MOL file

Ketone Nitrile

Properties

Molecular formula: C₁₃H₁₅NO
Molar mass: 201.27 g/mol
Exact mass: 201.1154 Da
logP: 3.08Crippen estimate
Polar surface area: 40.9 Å²
H-bond donors / acceptors: 0 / 2
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 the 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

475270-04-3

SMILES

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

InChIKey

LKZFEKFWLCDIBF-UHFFFAOYSA-N

InChI

InChI=1S/C13H15NO/c1-13(2,3)11-6-4-10(5-7-11)12(15)8-9-14/h4-7H,8H2,1-3H3

Weigh it out

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

Names and synonyms

1 names

4-tert-Butylbenzoylacetonitrile

Work with 3-(4-tert-Butylphenyl)-3-oxopropanenitrile

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

3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-863 % similar Benzoylacetonitrile614-16-461 % similar 4'-(tert-Butyl)propiophenone71209-71-760 % similar 2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone21886-62-458 % similar 4-Bromobenzoylacetonitrile4592-94-358 % similar 4-Chlorobenzoylacetonitrile4640-66-858 % similar 4-Fluoro-β-oxobenzenepropanenitrile4640-67-958 % similar 4-Methoxybenzoylacetonitrile3672-47-758 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-(1-Isocyanato-1-methylethyl)-3-(1-methylethenyl)benzene2094-99-7 2-Vinyl-2-oxazoline-styrene copolymer27341-52-2 2-(Formylmethylene)-1,3,3-trimethylindoline84-83-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook