1-Chloro-2,4-difluoro-5-nitrobenzene

C₆H₂ClF₂NO₂CAS 1481-68-1193.53 g/mol

Open in Covalent MOL file

Aryl halide Nitro

Properties

Molecular formula: C₆H₂ClF₂NO₂
Molar mass: 193.53 g/mol
Exact mass: 192.9742 Da
Boiling point: 105 °C (at 15 Torr)
logP: 2.53Crippen estimate
Polar surface area: 43.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from the ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1481-68-1

SMILES

O=[N+]([O-])c1cc(Cl)c(F)cc1F

InChIKey

UIOYEIHBWQTVJC-UHFFFAOYSA-N

InChI

InChI=1S/C6H2ClF2NO2/c7-3-1-6(10(11)12)5(9)2-4(3)8/h1-2H

Weigh it out

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

Names and synonyms

3 names

Benzene, 1-chloro-2,4-difluoro-5-nitro-
5-Chloro-2,4-difluoronitrobenzene
2,4-Difluoro-5-chloronitrobenzene

Work with 1-Chloro-2,4-difluoro-5-nitrobenzene

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

1,2-Dichloro-4-fluoro-5-nitrobenzene2339-78-883 % similar 1,5-Difluoro-2,4-dinitrobenzene327-92-471 % similar 1-Chloro-2-fluoro-4-methyl-5-nitrobenzene118664-99-671 % similar 1-Bromo-4-chloro-5-fluoro-2-nitrobenzene960000-93-571 % similar 1,2,4-Trifluoro-5-nitrobenzene2105-61-569 % similar 5-Chloro-4-fluoro-2-nitrobenzenamine104222-34-666 % similar 2-Chloro-4-fluoro-5-nitrotoluene112108-73-366 % similar 2-Chloro-4-fluoro-5-nitrophenol84478-75-166 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Chloro-2,3-difluoronitrobenzene169468-80-8 2-Chloro-3,4-difluoro-1-nitrobenzene169468-83-1 2-Chloro-1,3-difluoro-4-nitrobenzene3847-58-3 1-Chloro-2,3-difluoro-5-nitrobenzene53780-44-2

Elsewhere

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