AG003U0X

53487-52-8 | p-Toluenesulfonic acid 1-butyn-3-yl ester

AG003U0X

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CAS Number	53487-52-8
Catalog Number	AG003U0X(AGN-PC-0OBWHC)
Chemical Name	p-Toluenesulfonic acid 1-butyn-3-yl ester
IUPAC Name	but-3-yn-2-yl 4-methylbenzenesulfonate
InChI	InChI=1S/C11H12O3S/c1-4-10(3)14-15(12,13)11-7-5-9(2)6-8-11/h1,5-8,10H,2-3H3
InChI Key	XWRDBUBKBUYLQI-UHFFFAOYSA-N
MDL Number	MFCD00060095
Molecular Formula	C11H12O3S
Molecular Weight	224.2762
SMILES	O=S(C1=CC=C(C)C=C1)(OC(C#C)C)=O
Synonyms	53487-52-8, p-Toluenesulfonic Acid 1-Butyn-3-yl Ester, 1-Butyn-3-yl p-Toluenesulfonate, but-3-yn-2-yl 4-methylbenzenesulfonate, 1-Methyl-2-propynyl p-toluenesulfonate, 1-Butyn-3-yl tosylate, but-3-yn-2-yl 4-methylbenzene-1-sulfonate, XWRDBUBKBUYLQI-UHFFFAOYSA-N, 3-Butyn-2-ol 4-methylbenzene sulfonate, 2-tosyloxy-3-butyne, AC1LBNNI, 1-butyn-3-ol tosylate, (1-butyn-3-yl)tosylate, 3-Butyn-2-ol, 2-(4-methylbenzenesulfonate), AC1Q2C3J, AC1Q6XU9, ACMC-209l84, SCHEMBL1393862, CTK4J8186, 5112AE, ANW-31778, MFCD00060095, AKOS015840402, FCH1679262, FH-0722, VZ33570, BBV-45063734, OR310300, DB-052342, TR-030844, FT-0640163, p-toluenesulphonic acid-1-butin- 3-yl ester, (RS)-1-Methyl-2-propynyl p-toluenesulfonate, (RS)-1-Methyl-2-propynyl-p-toluenesulfonate, 1-Methyl-2-propynyl 4-methylbenzenesulfonate #, (RS)-1-Methyl-2-propynyl p-toluenesulfonate 95%, Toluene-4-sulfonic acid 1-methyl-2-propynyl ester, (RS)-1-Methyl-2-propynyl p-toluenesulfonate, 95%, I14-59910, 1-METHYLPROP-2-YN-1-YL 4-METHYLBENZENESULFONATE, 56079-46-0, C11H12O3S, AR-1C4451, CID561098, T1224, P-TOLUENESULFONICACID1-BUTYN-3-YLESTER, 53726-70-8,

Complexity	336
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	224.051g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	224.274g/mol
Monoisotopic Mass	224.051g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	51.8A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	2.1

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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