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1-(4-Bromo-benzyl)-4-isothiocyanato-1H-pyrazole

1-(4-Bromo-benzyl)-4-isothiocyanato-1H-pyrazole - CAS 1004193-49-0

Catalog:	BB046431
Product Name:	1-(4-Bromo-benzyl)-4-isothiocyanato-1H-pyrazole
CAS:	1004193-49-0
Synonyms:	1-(4-bromobenzyl)-4-isothiocyanato-1H-pyrazole; 1-[(4-bromophenyl)methyl]pyrazol-4-isothiocyanate

Technical Data

Computed Properties

IUPAC Name:	1-[(4-bromophenyl)methyl]-4-isothiocyanatopyrazole
Description:	1-(4-Bromo-benzyl)-4-isothiocyanato-1H-pyrazole (CAS# 1004193-49-0 ) is a useful research chemical.
Molecular Weight:	294.17
Molecular Formula:	C11H8BrN3S
Canonical SMILES:	C1=CC(=CC=C1CN2C=C(C=N2)N=C=S)Br
InChI:	InChI=1S/C11H8BrN3S/c12-10-3-1-9(2-4-10)6-15-7-11(5-14-15)13-8-16/h1-5,7H,6H2
InChI Key:	SKWUMNJSCYOVPL-UHFFFAOYSA-N
Boiling Point:	451.2±30.0 °C at 760 mmHg
Density:	1.5±0.1 g/cm³

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Related Functional Groups

Halides

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[134005-20-2]
(Z)-1,3-Diiodo-2-butene
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[1448610-48-7]
1-(4-Bromo-3-methylphenyl)cyclobutanol
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole

Nitrogen Compounds

[1383427-98-2]
(S)-Hexahydropyrazino[2,1-c][1,4]oxazin-4(3H)-one hydrochloride
[62838-59-9]
1-Cyclopentyl-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[1256633-32-5]
4,5-Isoxazoledicarbonitrile
[938001-63-9]
9-Chloro-1-methyl-5,6,7,8-tetrahydro-1H-pyrazolo[4,3-b]quinoline

Pyrazoles

[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[1006473-17-1]
[(2,3-Difluorophenyl)methyl][(1,3-dimethylpyrazol-4-yl)methyl]amine
[1946823-77-3]
[1,4-Dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]methanol
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1820736-42-2]
1-{4-[3-(Trifluoromethyl)-1H-pyrazol-1-yl]phenyl}methanamine hydrochloride

Sulfur Compounds

[123-43-3]
Sulfoacetic acid
[6633-90-5]
1,4-Butanedithiol diacetate
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[72799-34-9]
3-(2-Ethoxyphenyl)-2-Thioxoimidazolidin-4-One
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate

Complexity:	272
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	292.96223
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	292.96223
Rotatable Bond Count:	3
Topological Polar Surface Area:	62.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.9