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(RS)-1-Methyl-2-propynyl p-toluenesulfonate

(RS)-1-Methyl-2-propynyl p-toluenesulfonate - CAS 56079-46-0

Catalog:	BB029250
Product Name:	(RS)-1-Methyl-2-propynyl p-toluenesulfonate
CAS:	56079-46-0
Synonyms:	but-3-yn-2-yl 4-methylbenzenesulfonate

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	but-3-yn-2-yl 4-methylbenzenesulfonate
Description:	(RS)-1-Methyl-2-propynyl p-toluenesulfonate (CAS# 56079-46-0 ) is a useful research chemical.
Molecular Weight:	224.28
Molecular Formula:	C11H12O3S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)OC(C)C#C
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

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P312, P322, P330, P363, and P501
Signal Word:	Warning

Complexity:	336
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	224.05071541
Formal Charge:	0
Heavy Atom Count:	15
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	224.05071541
Rotatable Bond Count:	3
Topological Polar Surface Area:	51.8 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1