chempirical

3,4-Dichloro-2-nitro-6-(trifluoromethyl)toluene

C8H4Cl2F3NO2CAS 115571-66-9274.02 g/mol

Open in Covalent MOL file
FFFClClN+OO−
Alkyl halideAryl halideNitro

Properties

Molecular formula
C8H4Cl2F3NO2
Molar mass
274.02 g/mol
Exact mass
272.9571 Da
logP
4.23Crippen estimate
Polar surface area
43.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
115571-66-9
SMILES
CC1=C(C(=C(C=C1C(F)(F)F)Cl)Cl)[N+](=O)[O-]
InChIKey
IBRWCYHTODRXJR-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl2F3NO2/c1-3-4(8(11,12)13)2-5(9)6(10)7(3)14(15)16/h2H,1H3

Weigh it out

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

Work with 3,4-Dichloro-2-nitro-6-(trifluoromethyl)toluene

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

1,2,4,5-Tetrachloro-3-nitrobenzene117-18-055 % similar 2,4-Dichloro-3,5-dinitrobenzotrifluoride29091-09-655 % similar 2,4-Dichloro-5-nitrobenzotrifluoride400-70-450 % similar 2-Methyl-1-nitro-3-(trifluoromethyl)benzene6656-49-149 % similar 2-Chloro-5-nitrobenzotrifluoride777-37-749 % similar 2-Chloro-3,5-dinitrobenzotrifluoride392-95-048 % similar 1,3,5-Trichloro-2,4-dinitrobenzene6284-83-948 % similar 2-Chloro-1-nitro-3-(trifluoromethyl)benzene39974-35-147 % similar

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

Same formula

2,3-Dichloro-4-trifluoromethyl-6-nitrotoluene115571-67-0 2,3-Dichloro-4-methyl-1-nitro-5-(trifluoromethyl)benzene115571-68-1 2,4-Dichloro-1-methyl-3-nitro-5-(trifluoromethyl)benzene115571-69-2

Elsewhere

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