4-Bromophenacyl thiocyanate

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CAT#:0024-sc-261853Size:5 g

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CAS Number

65679-14-3

Chemical Information

4'-Bromophenacyl thiocyanate

CAS Number	65679-14-3
PubChem CID	244968
IUPAC Name	[2-(4-bromophenyl)-2-oxoethyl] thiocyanate
Molecular Formula	C9H6BrNOS
Molecular Weight	256.12
XLogP	3
Topological Polar Surface Area	66.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Heavy Atom Count	13
Formal Charge	0
Complexity	227

SMILES

C1=CC(=CC=C1C(=O)CSC#N)Br

InChI

InChI=1S/C9H6BrNOS/c10-8-3-1-7(2-4-8)9(12)5-13-6-11/h1-4H,5H2

InChIKey

PIXLLQKMZXDTOU-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 65679-14-3

CID: 244968

Formula: C9H6BrNOS

MW: 256.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	256.12
XLogP3	3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	254.93535
Monoisotopic Mass	254.93535
Topological Polar Surface Area	66.2 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-254633	4-Bromophenacyl trifluoromethanesulfonate
sc-277015	4-amino-3-bromophenyl thiocyanate
sc-280447A	4-Methylbenzyl thiocyanate
sc-280447	4-Methylbenzyl thiocyanate
sc-277095	4-aminophenyl thiocyanate
sc-266104	2,4-Dinitrophenyl thiocyanate
sc-277027	4-amino-3-methylphenyl thiocyanate
sc-277016	4-amino-3-chlorophenyl thiocyanate
sc-277020	4-amino-3-fluorophenyl thiocyanate
sc-274348	2-Bromophenacyl bromide

Catalog	Name
OR1021665	4-Bromobenzyl thiocyanate
PC107649	4-Fluorobenzyl thiocyanate
OR1021689	4-Chlorobenzyl thiocyanate
OR1021704	4-Ethylbenzyl thiocyanate
GTR19351250-01	4- (Methylsulfinyl) butyl Thiocyanate
OR1021391	3,4-Dichlorobenzyl thiocyanate
OR17994	4'-Dodecylbiphenyl-4-yl thiocyanate
D47780-01	2,4-Dinitrophenyl thiocyanate
PC107459	4- (Trifluoromethyl) benzyl thiocyanate
GTR19351249-01	4- (Methylsulfonyl) butyl Thiocyanate