4-Methoxybenzoylacetonitrile

C₁₀H₉NO₂CAS 3672-47-7175.19 g/mol

Open in Covalent MOL file

Ether Ketone Nitrile

Properties

Molecular formula: C₁₀H₉NO₂
Molar mass: 175.19 g/mol
Exact mass: 175.0633 Da
logP: 1.79Crippen estimate
Polar surface area: 50.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled14.3% of notifiers
H302 Harmful if swallowed85.7% of notifiers
H312 Harmful in contact with skin28.6% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H332 Harmful if inhaled28.6% of notifiers
H335 May cause respiratory irritation71.4% of notifiers

Aggregated from 7 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

3672-47-7

SMILES

COC1=CC=C(C=C1)C(=O)CC#N

InChIKey

IKEPUFCALLUUBC-UHFFFAOYSA-N

InChI

InChI=1S/C10H9NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5H,6H2,1H3

Weigh it out

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

Work with 4-Methoxybenzoylacetonitrile

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-(3-Methoxyphenyl)-3-oxopropanenitrile21667-60-768 % similar 3-(4-Methylphenyl)-3-oxopropanenitrile7391-28-863 % similar 3-Oxo-3-[4-(trifluoromethoxy)phenyl]propanenitrile122454-46-062 % similar Benzoylacetonitrile614-16-461 % similar 1-(4-Methoxyphenyl)-1-propanone121-97-160 % similar 1,2-Bis(4-methoxyphenyl)ethanone120-44-558 % similar 2-Chloro-1-(4-methoxyphenyl)ethanone2196-99-858 % similar 4-Methoxyphenacyl bromide2632-13-558 % 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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