4-Chloro-3-nitrocoumarin

C₉H₄ClNO₄CAS 38464-20-9225.58 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₉H₄ClNO₄
Molar mass: 225.58 g/mol
Exact mass: 224.9829 Da
logP: 2.35Crippen estimate
Polar surface area: 73.3 Å²
H-bond donors / acceptors: 0 / 4
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.8% of notifiers

Aggregated from 45 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

38464-20-9

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)[N+](=O)[O-])Cl

InChIKey

OFLRQEKOAGDHKT-UHFFFAOYSA-N

InChI

InChI=1S/C9H4ClNO4/c10-7-5-3-1-2-4-6(5)15-9(12)8(7)11(13)14/h1-4H

Weigh it out

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

Work with 4-Chloro-3-nitrocoumarin

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-Hydroxy-3-nitrocoumarin20261-31-866 % similar 3-Nitrodibenzofuran5410-97-945 % similar 9-Nitroanthracene602-60-845 % similar 1,3-Dichloro-2-nitrobenzene601-88-741 % similar 2-Chloro-1,3-dinitrobenzene606-21-341 % similar Pentachloronitrobenzene82-68-841 % similar 4-Chloro-3-nitroquinoline39061-97-740 % similar 1,2,4,5-Tetrachloro-3-nitrobenzene117-18-039 % similar

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

Elsewhere

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