2-(Phenacylthio)-2-imidazoline Hydrobromide - CAS 32188-94-6

Catalog:	BB075745
Product Name:	2-(Phenacylthio)-2-imidazoline Hydrobromide
CAS:	32188-94-6
Synonyms:	2-[(4,5-Dihydro-1H-imidazol-2-yl)thio]-1-phenyl-ethanone Hydrobromide; 2-(2-Imidazolin-2-ylthio)-acetophenone Hydrobromide; 2-[(4,5-Dihydro-1H-imidazol-2-yl)thio]-1-phenylethanone Hydrobromide

Technical Data

IUPAC Name:	2-(4,5-dihydro-1H-imidazol-2-ylsulfanyl)-1-phenylethanonehydrobromide
Description:	2-(Phenacylthio)-2-imidazoline Hydrobromide is an intermediate in the synthesis of Vegita (V110000). Vegita is a metabolite of fungicide maneb (M163500).
Molecular Weight:	220.29 +(80.91)
Molecular Formula:	C11H12N2OS·HBr
Canonical SMILES:	C1CN=C(N1)SCC(=O)C2=CC=CC=C2.Br
InChI:	InChI=1S/C11H12N2OS.BrH/c14-10(9-4-2-1-3-5-9)8-15-11-12-6-7-13-11/h1-5H,6-8H2,(H,12,13)1H
InChI Key:	UFGCDDZQIFGJKH-UHFFFAOYSA-N
Solubility:	Dimethylsulfoxide; Methanol
Appearance:	White Solid
Storage:	-20°C Freezer
References:	Garcinuno, R., et al. J. Chromat. A, 1043, 225(2004).

Complexity:	259
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	2
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	299.9932
Formal Charge:	0
Heavy Atom Count:	16
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	299.9932
Rotatable Bond Count:	4
Topological Polar Surface Area:	66.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0