Voriconazole Impurity 3 - CAS 188416-28-6

Catalog:	BB046751
Product Name:	Voriconazole Impurity 3
CAS:	188416-28-6
Synonyms:	6-(1-Bromoethyl)-4-chloro-5-fluoropyrimidine; 4-chloro-5-fluoro-6-(1-bromoethyl)-pyrimidine

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	4-(1-bromoethyl)-6-chloro-5-fluoropyrimidine
Description:	One of the impurities of Voriconazole, which has been found to be an ergosterol biosynthesis inhibitor and could be used as an antifungal agent.
Molecular Weight:	239.47
Molecular Formula:	C6H5BrClFN2
Canonical SMILES:	CC(C1=C(C(=NC=N1)Cl)F)Br
InChI:	InChI=1S/C6H5BrClFN2/c1-3(7)5-4(9)6(8)11-2-10-5/h2-3H,1H3
InChI Key:	AAESVRBYUDTWKH-UHFFFAOYSA-N
Boiling Point:	257.8±35.0 °C (Predicted)
Purity:	> 98 %
Density:	1.725±0.06 g/cm³ (Predicted)
Appearance:	Solid

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Related Functional Groups

Halides

[1106917-71-8]
[3-(Difluoromethoxy)phenyl]methanamine hydrochloride
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride
[111-85-3]
1-Chlorooctane
[1431966-58-3]
2,2-Difluoro-N-(2-morpholin-4-ylethyl)ethanamine dihydrochloride

Other Pyrimidines

[479552-94-8]
1H-Pyrrolo[2,3-b]pyridin-4-yl trifluoromethanesulfonate
[1183749-69-0]
2-(pyrimidin-2-yloxy)phenol
[452-76-6]
2,4-Difluorotoluene
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine
[2696462-69-6]
4-(4-Aminopyrimidin-2-yl)-2-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-3-one
[81290-20-2]
Trimethyl(trifluoromethyl)silane

GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	138
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	237.93087
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	237.93087
Rotatable Bond Count:	1
Topological Polar Surface Area:	25.8
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.3