AG00BIFK

21969-12-0 | 1-[(4-BROMOPHENYL)SULFANYL]-4-NITROBENZENE

AG00BIFK

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CAS Number	21969-12-0
Catalog Number	AG00BIFK(AGN-PC-0JPA4E)
Chemical Name	1-[(4-BROMOPHENYL)SULFANYL]-4-NITROBENZENE
IUPAC Name	1-(4-bromophenyl)sulfanyl-4-nitrobenzene
InChI	InChI=1S/C12H8BrNO2S/c13-9-1-5-11(6-2-9)17-12-7-3-10(4-8-12)14(15)16/h1-8H
InChI Key	XWPBPDJTKDECOY-UHFFFAOYSA-N
MDL Number	MFCD00172327
Molecular Formula	C12H8BrNO2S
Molecular Weight	310.1664
NSC Number	149667
SMILES	O=[N+](C1=CC=C(SC2=CC=C(Br)C=C2)C=C1)[O-]
Synonyms	(4-Bromophenyl)(4-nitrophenyl)sulfane, 21969-12-0, 1-[(4-bromophenyl)sulfanyl]-4-nitrobenzene, NSC149667, 1-bromo-4-[(4-nitrophenyl)sulfanyl]benzene, AC1L69LV, AC1Q26XM, SCHEMBL163364, CTK4E8073, KS-00000SMF, DTXSID50302208, XWPBPDJTKDECOY-UHFFFAOYSA-N, 4-Bromo-4'-nitro(thiobisbenzene), ZINC1400354, MFCD00172327, AKOS003235568, 8G-348S, MCULE-4799836314, NSC-149667, (4-bromophenyl)(4-nitrophenyl)thioether, 1-(4-bromophenyl)sulfanyl-4-nitrobenzene, AK162590, Benzene,1-bromo-4-[(4-nitrophenyl)thio]-, ST24034631, V4419, J3.519.352I, C12H8BrNO2S, AR-1C1997, CID288462, 22071-75-6,

Complexity	256
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	308.946g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	310.165g/mol
Monoisotopic Mass	308.946g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	71.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	4.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number