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Benzene, 1,3,5-trifluoro-2-methoxy- (9CI) - CAS 219998-30-8

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Category
Main Product
Product Name
Benzene, 1,3,5-trifluoro-2-methoxy- (9CI)
Catalog Number
219998-30-8
Synonyms
2,4,6-Trifluoroanisole;1,3,5-trifluoro-2-methoxybenzene;219998-30-8;ST50827608;ZINC02382169;PubChem7163
CAS Number
219998-30-8
Molecular Weight
162.1092096
Molecular Formula
C7H5F3O
COA
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MSDS
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Canonical SMILES
COC1=C(C=C(C=C1F)F)F
InChI
InChI=1S/C7H5F3O/c1-11-7-5(9)2-4(8)3-6(7)10/h2-3H,1H3
InChIKey
ZLRIBYUOFAKHEF-UHFFFAOYSA-N
Structure
CAS 219998-30-8 Benzene, 1,3,5-trifluoro-2-methoxy- (9CI)
Specification
Purity
95%
Boiling Point
158.6ºC at 760 mmHg
Density
1.285g/cm3
Reference Reading
1.NTP technical report on the toxicity studies of Cresols (CAS Nos. 95-48-7, 108-39-4, 106-44-5) in F344/N Rats and B6C3F1 Mice (Feed Studies).
Dietz D. Toxic Rep Ser. 1991 Feb;9:1-128.
Cresols are monomethyl derivatives of phenol, and are found as constituents of coal tar, in various industrial solvents and resins, and in some essential oils. In 28-day toxicity studies, F344/N rats and B6C3F1 mice of both sexes were given o-cresol, m-cresol, p-cresol, or m/p-cresol (60:40) at concentrations from 300 ppm to 30,000 ppm in the diet. In 90-day studies, o-cresol or m/p-cresol (60:40) were added to the diet in concentrations as high as 30,000 ppm to F344/N rats and 20,000 ppm (o-cresol) or 10,000 ppm (m/p-cresol) to B6C3F1 mice. In the 28-day studies, all rats survived (5 per sex per dose), but some mice given o-cresol at 30,000 ppm, or m-cresol or p-cresol at 10,000 ppm or 30,000 ppm died before the end of the studies. Feed consumption was depressed during the first study week in all high- dose groups of animals and weight gains were generally less than controls in groups given 10,000 or 30,000 ppm in the four 28-day studies.
2.(2R,3aR,4S,7R,7aS,9R,10aR,11S,14R,14aS)-rel-3a,4,7,7a,10a,11,14,14a-Octa-hydro-4,14:7,11-diep-oxy-2,9-propanona-phtho[1,2-f:5,6-f']diisoindole-1,3,8,10-tetrone (9CI): a cyclo-phane derived from naphtho[1,2-c:5,6-c]difuran.
Thibault ME, Parvez M, Dibble PW. Acta Crystallogr Sect E Struct Rep Online. 2008 Aug 30;64(Pt 9):o1837. doi: 10.1107/S1600536808025397.
The title compound, C(25)H(18)N(2)O(6), is a naphthalenophane styled in the manner of Warrener's alicyclic cyclo-phanes or mol-ecular racks wherein a trimethyl-ene tether is perfectly staggered between the two N atoms such that the central methyl-ene H atoms point toward the naphthalene π-system. The dihedral angle between the mean planes of the two benzene rings is 7.61 (7)°.
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