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2,4-DICHLORO-1-FLUORO-3,5-DIMETHYL-BENZENE - CAS 214774-61-5

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Category
Main Product
Product Name
2,4-DICHLORO-1-FLUORO-3,5-DIMETHYL-BENZENE
Catalog Number
214774-61-5
Synonyms
2,4-DICHLORO-5-FLUORO-1,3-XYLENE;2,4-DICHLORO-1-FLUORO-3,5-DIMETHYL-BENZENE;2,4-DICHLORO-1,3-DIMETHYL-5-FLUOROBENZENE
CAS Number
214774-61-5
Molecular Weight
193.05
Molecular Formula
C8H7Cl2F
COA
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MSDS
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Canonical SMILES
CC1=CC(=C(C(=C1Cl)C)Cl)F
InChI
InChI=1S/C8H7Cl2F/c1-4-3-6(11)8(10)5(2)7(4)9/h3H,1-2H3
InChIKey
XZOPHCHUGFSLOX-UHFFFAOYSA-N
Structure
CAS 214774-61-5 2,4-DICHLORO-1-FLUORO-3,5-DIMETHYL-BENZENE
Specification
Purity
95%
Boiling Point
228.159ºC at 760 mmHg
Density
1.286g/cm3
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Reference Reading
1.2-({4-[(1H-Imidazol-2-ylsulfanyl)methyl]-2,5-dimethylbenzyl}sulfanyl)-1H-imidazole.
Applewhite MJ1, Potts SV. Acta Crystallogr Sect E Struct Rep Online. 2010 Oct 9;66(Pt 11):o2749. doi: 10.1107/S1600536810039607.
The title compound, C(16)H(18)N(4)S(2), was prepared by the substitution reaction of two equivalents of 2-mercaptoimidazole for every bromine substituent of 1,4-bis-(bromo-meth-yl)-2,5-dimethyl-benzene. The mol-ecule is located on a crystallographic centre of inversion and therefore adopts a trans configuration with regards to the orientation of the two sulfur atoms. An inter-molecular N-H⋯N hydrogen bond forms layers of mol-ecules parallel to (03). The dihedral angle between the central and terminal rings is 174.8 (2)°.
2.1,2-Diiodo-4,5-dimethyl-benzene.
Hathaway BA1, Kilgore UJ, Bond MR. Acta Crystallogr Sect E Struct Rep Online. 2009 May 7;65(Pt 6):o1220. doi: 10.1107/S1600536809016018.
The structure of the title compound, C(8)H(8)I(2), conforms closely to the mm2 symmetry expected for the free mol-ecule and is the first reported structure of a diiodo-dimethyl-benzene. Repulsion by neighboring I atoms and the neighboring methyl groups opposite to them results in a slight elongation of the mol-ecule along the approximate twofold rotation axis that bis-ects the ring between the two I atoms. In the extended structure, the mol-ecules form inversion-related pairs which are organized in approximately hexa-gonal close-packed layers and the layers then stacked so that mol-ecules in neighboring layers abut head-to-tail in a manner that optimizes dipole-dipole inter-actions.
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