AG0002DQ

1005771-04-9 | Pyrene, 1,3-dibromo-7-(1,1-dimethylethyl)-

AG0002DQ

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CAS Number	1005771-04-9
Catalog Number	AG0002DQ(AGN-PC-0WQUHO)
Chemical Name	Pyrene, 1,3-dibromo-7-(1,1-dimethylethyl)-
IUPAC Name	1,3-dibromo-7-tert-butylpyrene
InChI	InChI=1S/C20H16Br2/c1-20(2,3)13-8-11-4-6-14-16(21)10-17(22)15-7-5-12(9-13)18(11)19(14)15/h4-10H,1-3H3
InChI Key	BARYQDOQFLJABV-UHFFFAOYSA-N
MDL Number	MFCD22581440
Molecular Formula	C20H16Br2
Molecular Weight	416.1490
SMILES	CC(C1=CC2=CC=C3C(Br)=CC(Br)=C(C3=C24)C=CC4=C1)(C)C
Synonyms	1,3-Dibromo-7-tert-butylpyrene, 1005771-04-9, ACMC-20ap4f, SCHEMBL243599, 1,3-dibromo-7-t-butylpyrene, 1,3-di-bromo-7-t-butylpyrene, CTK8C6216, DTXSID70728461, BARYQDOQFLJABV-UHFFFAOYSA-N, MFCD22581440, ZINC90548701, AKOS025293941, OR52284, DA-16449, TC-172230, D4187, FT-0712228,

Complexity	396
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	415.96g/mol
Formal Charge	0
Heavy Atom Count	22
Hydrogen Bond Acceptor Count	0
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	416.156g/mol
Monoisotopic Mass	413.962g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	0A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	8.1

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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