AG000IF5

1192352-08-1 | 2,1,3-Benzothiadiazole, 4,7-dibromo-5,6-bis(octyloxy)-

AG000IF5

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CAS Number	1192352-08-1
Catalog Number	AG000IF5(AGN-PC-0WD2P0)
Chemical Name	2,1,3-Benzothiadiazole, 4,7-dibromo-5,6-bis(octyloxy)-
IUPAC Name	4,7-dibromo-5,6-dioctoxy-2,1,3-benzothiadiazole
InChI	InChI=1S/C22H34Br2N2O2S/c1-3-5-7-9-11-13-15-27-21-17(23)19-20(26-29-25-19)18(24)22(21)28-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChI Key	VGCVJZVDAAWTFC-UHFFFAOYSA-N
MDL Number	MFCD19440967
Molecular Formula	C22H34Br2N2O2S
Molecular Weight	550.3906
SMILES	CCCCCCCCOC1=C(Br)C2=NSN=C2C(Br)=C1OCCCCCCCC
Synonyms	1192352-08-1, 4,7-Dibromo-5,6-bis(octyloxy)benzo[c][1,2,5]thiadiazole, 4,7-dibromo-5,6-bis(octyloxy)-2,1,3-benzothiadiazole, 4,7-Dibromo-5,6-di-n-octyloxy-2,1,3-benzothiadiazole, SCHEMBL2237149, DTXSID00736837, VGCVJZVDAAWTFC-UHFFFAOYSA-N, ZINC97971786, AX8257791, D4529, FT-0728503, 4,7-dibromo-5,6-dioctoxy-2,1,3-benzothiadiazole, 4,7-Dibromo-5,6-bis-octyloxy-benzo[1,2,5]thiadiazole, 4,7-Dibromo-5,6-bis(octyloxy)benzo[c ][1,2,5]thiadiazole, 2,1,3-Benzothiadiazole, 4,7-dibromo-5,6-bis(octyloxy)-,

Complexity	386
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	550.069g/mol
Formal Charge	0
Heavy Atom Count	29
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	550.394g/mol
Monoisotopic Mass	548.071g/mol
Rotatable Bond Count	16
Topological Polar Surface Area	72.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	10

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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