AG0019WE

13894-21-8 | Benzene, 1-(ethynylsulfonyl)-4-methyl-

AG0019WE

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CAS Number	13894-21-8
Catalog Number	AG0019WE(AGN-PC-0LBK6P)
Chemical Name	Benzene, 1-(ethynylsulfonyl)-4-methyl-
IUPAC Name	1-ethynylsulfonyl-4-methylbenzene
InChI	InChI=1S/C9H8O2S/c1-3-12(10,11)9-6-4-8(2)5-7-9/h1,4-7H,2H3
InChI Key	FTHKWIMQNXVEHW-UHFFFAOYSA-N
MDL Number	MFCD00191647
Molecular Formula	C9H8O2S
Molecular Weight	180.2236
SMILES	O=S(C1=CC=C(C)C=C1)(C#C)=O
Synonyms	Ethynyl p-tolyl sulfone, 13894-21-8, 1-(ethynylsulfonyl)-4-methylbenzene, Tosylacetylene, Ethynylp-tolylsulfone, p-Toluenesulfonylacetylene, Benzene, 1-(ethynylsulfonyl)-4-methyl-, ACMC-209cic, AC1NB6K9, CHEMBL234895, Ethynyl p-tolyl sulfone, 98%, SCHEMBL1721592, CTK8B0761, 1-ethynylsulfonyl-4-methylbenzene, DTXSID20403554, Ethynyl (4-methylphenyl) sulfone, FTHKWIMQNXVEHW-UHFFFAOYSA-N, ZINC395611, 1-(ethynesulfonyl)-4-methylbenzene, KS-000013WE, ANW-20482, MFCD00191647, AKOS015840456, FCH1114671, MCULE-1425287402, VZ32257, CC-28315, ZB012555, DB-042459, TR-005130, E0466, FT-0626366, ST51023420, C-06735, J-007202, I14-60552, 1-ethynylsulfonyl-4-methyl-benzene, CID4463273,

Complexity	280
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	180.025g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	180.221g/mol
Monoisotopic Mass	180.025g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	42.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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