3-(3-Methoxyphenyl)-3-oxopropanenitrile

C₁₀H₉NO₂CAS 21667-60-7175.19 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 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

21667-60-7

SMILES

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

InChIKey

HWXOHKGATNULJP-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

3-Methoxybenzoylacetonitrile

Work with 3-(3-Methoxyphenyl)-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

4-Methoxybenzoylacetonitrile3672-47-768 % similar 3′-Methoxypropiophenone37951-49-864 % similar 2-Bromo-3′-methoxyacetophenone5000-65-763 % similar 3-Methyl-β-oxobenzenepropanenitrile53882-81-863 % similar 3-(3-Fluorophenyl)-3-oxopropanenitrile21667-61-860 % similar 3-(3-Chlorophenyl)-3-oxopropanenitrile21667-62-960 % similar 3-Bromobenzoylacetonitrile70591-86-560 % similar Benzoylacetonitrile614-16-458 % 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

PubChem CAS Common Chemistry NIST WebBook