chempirical

1,3-Bis(trichloromethyl)benzene

C8H4Cl6CAS 881-99-2312.82 g/mol

Open in Covalent MOL file
ClClClClClCl
Alkyl halide

Properties

Molecular formula
C8H4Cl6
Molar mass
312.82 g/mol
Exact mass
309.8444 Da
Melting point
41–42 °C
Boiling point
113–116 °C (at 1 Torr)
logP
5.34Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
0

Identifiers

CAS number
881-99-2
SMILES
ClC(Cl)(Cl)c1cccc(C(Cl)(Cl)Cl)c1
InChIKey
GGZIUXGYCNYNNV-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl6/c9-7(10,11)5-2-1-3-6(4-5)8(12,13)14/h1-4H

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Names and synonyms

7 names
  • Benzene, 1,3-bis(trichloromethyl)-
  • m-Xylene, α,α,α,α′,α′,α′-hexachloro-
  • α,α,α,α′,α′,α′-Hexachloro-m-xylene
  • m-Bis(trichloromethyl)benzene
  • 3-(Trichloromethyl)benzotrichloride
  • NSC 41882
  • 1,3-Di(trichloromethyl)benzene

Work with 1,3-Bis(trichloromethyl)benzene

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-(Trichloromethyl)-3-(trifluoromethyl)benzene16766-90-873 % similar 1-Fluoro-3-(trichloromethyl)benzene401-77-468 % similar Benzotrichloride98-07-763 % similar 1,2-Dichloro-4-(trichloromethyl)benzene13014-24-957 % similar 4-Chlorobenzotrichloride5216-25-150 % similar O-Chlorobenzotrichloride2136-89-246 % similar 1,3-Di-tert-butylbenzene1014-60-445 % similar 3,5-Bis(trifluoromethyl)benzene402-31-345 % similar

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

Same formula

1,4-Bis(trichloromethyl)benzene68-36-0

Elsewhere

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