AG004LIN

872-98-0 | 7-(2-oxo-2-phenylethyl)-6-phenyl-3,5,6,7-tetrahydro-2h-imidazo[2,1-b][1,3]thiazol-4-ium bromide

AG004LIN

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CAS Number	872-98-0
Catalog Number	AG004LIN(AGN-PC-0JL9H8)
Chemical Name	7-(2-oxo-2-phenylethyl)-6-phenyl-3,5,6,7-tetrahydro-2h-imidazo[2,1-b][1,3]thiazol-4-ium bromide
EC Number	212-834-4
IUPAC Name	5,5-dimethyl-1,3-dioxane
InChI	InChI=1S/C6H12O2/c1-6(2)3-7-5-8-4-6/h3-5H2,1-2H3
InChI Key	QDCJIPFNVBDLRH-UHFFFAOYSA-N
MDL Number	MFCD00014646
Molecular Formula	C6H12O2
Molecular Weight	116.1583
NSC Number	139437
SMILES	CC1(C)COCOC1
Synonyms	5,5-Dimethyl-1,3-dioxane, 872-98-0, neopentylene formal, 1,3-Dioxane, 5,5-dimethyl-, 5,5-Dimethyl-m-dioxane, m-Dioxane, 5,5-dimethyl-, EINECS 212-834-4, NSC139437, AC1L2DDH, AC1Q705K, SCHEMBL1547387, DTXSID20236182, QDCJIPFNVBDLRH-UHFFFAOYSA-N, ZINC1845608, MFCD00014646, SBB008206, AKOS006229878, FR-1059, FS-5729, MCULE-9252788458, NE18184, NSC-139437, DB-080904, FT-0619782, Z1434282158, 5,3-dioxane, m-Dioxane,5-dimethyl-, 1, 5,5-dimethyl-, CID70109, AR-1K6823, C6-H12-O2, ACN-042470, 518-68-3,

Complexity	70.6
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	116.084g/mol
Formal Charge	0
Heavy Atom Count	8
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	116.16g/mol
Monoisotopic Mass	116.084g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	18.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	3
Hazard statements	H226
Packing Group	Ⅲ
Precautionary statements	P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
UN Code	UN 1993

Certificate of Analysis

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