chempirical

3-Chloro-5-nitrobenzotrifluoride

C7H3ClF3NO2CAS 401-93-4225.55 g/mol

Open in Covalent MOL file
N+OO−ClFFF
Alkyl halideAryl halideNitro

Properties

Molecular formula
C7H3ClF3NO2
Molar mass
225.55 g/mol
Exact mass
224.9804 Da
logP
3.27Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
401-93-4
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])Cl)C(F)(F)F
InChIKey
ZQXCQTAELHSNAT-UHFFFAOYSA-N
InChI
InChI=1S/C7H3ClF3NO2/c8-5-1-4(7(9,10)11)2-6(3-5)12(13)14/h1-3H

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Work with 3-Chloro-5-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

1-Nitro-3,5-bis(trifluoromethyl)benzene328-75-674 % similar 3,5-Dinitrobenzotrifluoride401-99-074 % similar 3,5-Dichloronitrobenzene618-62-265 % similar 3-(Trifluoromethyl)-5-nitrophenol349-57-562 % similar 3-Nitro-5-(trifluoromethyl)benzenamine401-94-562 % similar 5-Nitrobenzotrifluoride98-46-461 % similar 3-Methoxy-5-nitrobenzotrifluoride328-79-057 % similar 4-Chloro-3,5-dinitrobenzotrifluoride393-75-957 % similar

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

Same formula

5-Chloro-2-nitrobenzotrifluoride118-83-2 1-Chloro-2-nitro-4-(trifluoromethyl)benzene121-17-5 2-Chloro-4-nitrobenzotrifluoride151504-80-2 2-Chloro-6-trifluoromethylnicotinic acid280566-45-2 2-Chloro-1-nitro-3-(trifluoromethyl)benzene39974-35-1 3-Chloro-4-nitrobenzotrifluoride402-11-9 2-Chloro-5-(trifluoromethyl)nicotinic acid505084-59-3 2-Chloro-5-nitrobenzotrifluoride777-37-7

Elsewhere

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