6,8-Dichloro-3-cyanochromone

C₁₀H₃Cl₂NO₂CAS 72798-32-4240.04 g/mol

Open in Covalent MOL file

Aryl halide Nitrile

Properties

Molecular formula: C₁₀H₃Cl₂NO₂
Molar mass: 240.04 g/mol
Exact mass: 238.9541 Da
logP: 2.97Crippen estimate
Polar surface area: 54.0 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 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

72798-32-4

SMILES

C1=C(C=C(C2=C1C(=O)C(=CO2)C#N)Cl)Cl

InChIKey

YERQUFAYRCSXEQ-UHFFFAOYSA-N

InChI

InChI=1S/C10H3Cl2NO2/c11-6-1-7-9(14)5(3-13)4-15-10(7)8(12)2-6/h1-2,4H

Weigh it out

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Work with 6,8-Dichloro-3-cyanochromone

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

6-Chloro-4-oxo-4H-1-benzopyran-3-carbonitrile50743-20-960 % similar 6,8-Dichloro-4-oxo-4H-1-benzopyran-3-carboxaldehyde64481-10-357 % similar 4-Oxo-4H-chromene-3-carbonitrile50743-17-447 % similar 3-Cyano-6-methylchromone50743-18-544 % similar 6-Bromo-4-oxo-4H-1-benzopyran-3-carbonitrile52817-13-744 % similar 2-Amino-3,5-dichlorobenzonitrile36764-94-042 % similar 2,4-Dichlorobenzonitrile6574-98-741 % similar 6-Isopropylchromone-3-carbonitrile50743-32-341 % similar

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

Elsewhere

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