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1-(2-Chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-[1,2,4]triazole

1-(2-Chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-[1,2,4]triazole - CAS 832739-26-1

Catalog:	BB049810
Product Name:	1-(2-Chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-[1,2,4]triazole
CAS:	832739-26-1
Synonyms:	1-(2-chloro-6-fluorobenzyl)-3-isothiocyanato-1H-1,2,4-triazole

Technical Data

Computed Properties

IUPAC Name:	1-[(2-chloro-6-fluorophenyl)methyl]-3-isothiocyanato-1,2,4-triazole
Description:	1-(2-Chloro-6-fluoro-benzyl)-3-isothiocyanato-1H-[1,2,4]triazole (CAS# 832739-26-1 ) is a useful research chemical.
Molecular Weight:	268.7
Molecular Formula:	C10H6ClFN4S
Canonical SMILES:	C1=CC(=C(C(=C1)Cl)CN2C=NC(=N2)N=C=S)F
InChI:	InChI=1S/C10H6ClFN4S/c11-8-2-1-3-9(12)7(8)4-16-5-13-10(15-16)14-6-17/h1-3,5H,4H2
InChI Key:	VAVCTYCNCJXIDX-UHFFFAOYSA-N
Boiling Point:	416.2±55.0 °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
[1225940-17-9]
1-(3-Chloro-4-methylphenyl)-3-(trifluoromethyl)pyrazole-5-ylamine
[932890-93-2]
1-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxyphenyl}methanamine
[111-85-3]
1-Chlorooctane
[199114-62-0]
2-(Chloromethyl)-3-methylquinazolin-4(3H)-one
[452-76-6]
2,4-Difluorotoluene

Nitrogen Compounds

[32894-07-8]
Benzyl thioacetimidate hydrochloride
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[78056-67-4]
2-(1-Benzyl-4-piperidyl)acetonitrile
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol

Sulfur Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[85-47-2]
1-Naphthalenesulfonic acid
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[874-87-3]
4-(Methylthio)benzyl chloride
[15863-41-9]
4-(Methylthio)phenyl isothiocyanate

Triazole/Tetrazole

[6926-51-8]
5-(4-Methoxyphenyl)-2H-tetrazole
[828291-81-2]
5-(3-((2-Bromophenoxy)methyl)phenyl)-4-ethyl-4H-1,2,4-triazole-3-thiol
[25537-64-8]
4,5-Dibromo-1-methyl-1,2,3-triazole
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823783-63-6]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[1823462-45-8]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate

Complexity:	313
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	267.9985732
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	267.9985732
Rotatable Bond Count:	3
Topological Polar Surface Area:	75.2
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1