AG00C8T1

340771-31-5 | 1-Ethynyl-4-(Methylsulphonyl)-Benzene

AG00C8T1

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CAS Number	340771-31-5
Catalog Number	AG00C8T1(AGN-PC-03JK0E)
Chemical Name	1-Ethynyl-4-(Methylsulphonyl)-Benzene
IUPAC Name	1-ethynyl-4-methylsulfonylbenzene
InChI	InChI=1S/C9H8O2S/c1-3-8-4-6-9(7-5-8)12(2,10)11/h1,4-7H,2H3
InChI Key	LFIDRFMWWROMOU-UHFFFAOYSA-N
MDL Number	MFCD08703578
Molecular Formula	C9H8O2S
Molecular Weight	180.2236
SMILES	S(=O)(=O)(C)c1ccc(cc1)C#C
Synonyms	340771-31-5, 1-ethynyl-4-(methylsulfonyl)benzene, 1-ethynyl-4-(methylsulphonyl)-benzene, 4-(Methylsulfonyl)phenylacetylene, 1-Ethynyl-4-(methylsulphonyl)benzene, AK-38553, 1-ETHYNYL-4-METHANESULFONYLBENZENE, 1-Ethynyl-4-(methylsulfonyl)-Benzene, C9H8O2S, SCHEMBL253713, 4-Methylsulfonylphenylacetylene, Methyl 4-ethynylphenyl sulfone, CTK4H1703, DTXSID60621932, LFIDRFMWWROMOU-UHFFFAOYSA-N, 1-ethynyl-4-methanesulfonyl-benzene, KS-00000I1U, ANW-45550, CE-567, FCH834027, MFCD08703578, ZINC36533589, 1-Ethynyl-4-(methanesulfonyl)benzene, AKOS006238092, AB48499, Benzene,1-ethynyl-4-(methylsulfonyl)-, FS-2366, ACM340771315, AJ-93218, BBV-38269727, AX8163258, DB-068932, TC-134295, CS-0042601, FT-0701784, ST24027090, W5557, A18668, BENZENE, 1-ETHYNYL-4-(METHYLSULFONYL)-, 1-ETHYNYL-4- -BENZENE,

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	2
Topological Polar Surface Area	42.5A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.4

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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