chempirical

1,3,5-Trichlorobenzene

C6H3Cl3CAS 108-70-3181.44 g/mol

Open in Covalent MOL file
ClClCl
Aryl halide

Properties

Molecular formula
C6H3Cl3
Molar mass
181.44 g/mol
Exact mass
179.9300 Da
Density
1–6 g/mL (at 100 °C)
Melting point
63.5 °C
Boiling point
208 °C (at 763 Torr)
logP
3.65Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
108-70-3
SMILES
Clc1cc(Cl)cc(Cl)c1
InChIKey
XKEFYDZQGKAQCN-UHFFFAOYSA-N
InChI
InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H

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Names and synonyms

5 names
  • Benzene, 1,3,5-trichloro-
  • Sym-Trichlorobenzene
  • s-Trichlorobenzene
  • Symmetrical trichlorobenzene
  • NSC 4389

Work with 1,3,5-Trichlorobenzene

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

1,3-Dichlorobenzene541-73-162 % similar 1,3-Dichloro-5-fluorobenzene1435-46-760 % similar 3,5-Dichlorobenzenethiol17231-94-660 % similar Bromo-3,5-dichlorobenzene19752-55-760 % similar 1,3-Dichloro-5-iodobenzene3032-81-360 % similar 3,5-Dichlorophenol591-35-560 % similar 3,5-Dichloroaniline626-43-760 % similar 3,5-Dichloropyridine2457-47-853 % similar

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

Same formula

1,2,4-Trichlorobenzene120-82-1 1,2,3-Trichlorobenzene87-61-6

Elsewhere

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