4,5-Dichloro-2-nitrobenzotrifluoride

C7H2Cl2F3NO2CAS 50594-31-5259.99 g/mol

Open in Covalent MOL file
ClClN+OO−FFF
Alkyl halideAryl halideNitro

Properties

Molecular formula
C7H2Cl2F3NO2
Molar mass
259.99 g/mol
Exact mass
258.9415 Da
logP
3.92Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
50594-31-5
SMILES
C1=C(C(=CC(=C1Cl)Cl)[N+](=O)[O-])C(F)(F)F
InChIKey
MMUARSWOJRDXBV-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2F3NO2/c8-4-1-3(7(10,11)12)6(13(14)15)2-5(4)9/h1-2H

Weigh it out

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Names and synonyms

1 names
  • 3,4-Dichloro-6-nitrobenzotrifluoride

Work with 4,5-Dichloro-2-nitrobenzotrifluoride

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

5-Chloro-2-nitrobenzotrifluoride118-83-262 % similar 5-Chloro-2-nitro-4-(trifluoromethyl)aniline35375-74-762 % similar 2,4,5-Trichloronitrobenzene89-69-059 % similar 4-Chloro-alpha,alpha,alpha-trifluoro-3-nitrotoluene121-17-558 % similar 2-Chloro-4-nitrobenzotrifluoride151504-80-258 % similar 3-Chloro-4-nitrobenzotrifluoride402-11-958 % similar 2-Chloro-5-nitrobenzotrifluoride777-37-758 % similar 1,2-Dichloro-4-fluoro-5-nitrobenzene2339-78-857 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,4-Dichloro-5-nitrobenzotrifluoride400-70-4

Elsewhere

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