tert-Butylsulfinyl chloride - CAS 31562-43-3

Catalog:	BB020972
Product Name:	tert-Butylsulfinyl chloride
CAS:	31562-43-3
Synonyms:	2-methylpropane-2-sulfinyl chloride

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Computed Properties

IUPAC Name:	2-methylpropane-2-sulfinyl chloride
Description:	tert-Butylsulfinyl chloride (CAS# 31562-43-3) is a useful research chemical.
Molecular Weight:	140.63
Molecular Formula:	C4H9ClOS
Canonical SMILES:	CC(C)(C)S(=O)Cl
InChI:	InChI=1S/C4H9ClOS/c1-4(2,3)7(5)6/h1-3H3
InChI Key:	ZLJKQOWJEZSNBE-UHFFFAOYSA-N
Boiling Point:	53-54 °C (19 mmHg)
Purity:	98 %
Density:	1.135 g/cm³
Appearance:	Yellow liquid
MDL:	MFCD04974074
LogP:	2.55310

Publication Number	Title	Priority Date
CN-112279791-A	Method for preparing chiral tert-butyl sulfinamide	20201230
CN-111454230-A	Synthesis method of key intermediate Tuv of natural anticancer drug Tubulysins	20200426
CN-111253360-A	Preparation method of cyclic carbonate	20200331
US-2021299100-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316
WO-2021186324-A1	Biaryl derivatives as yap/taz-tead protein-protein interaction inhibitors	20200316

PMID	Publication Date	Title	Journal
19323570	20090403	Recycling the tert-butanesulfinyl group in the synthesis of amines using tert-butanesulfinamide	The Journal of organic chemistry
15844893	20050428	Catalytic enantioselective sulfinyl transfer using cinchona alkaloid catalysts	Organic letters
15225052	20040707	Catalytic enantioselective synthesis of sulfinate esters through the dynamic resolution of tert-butanesulfinyl chloride	Journal of the American Chemical Society
15074920	20040416	Palladium-catalyzed enantioselective 1,3-rearrangement of racemic allylic sulfinates: asymmetric synthesis of allylic sulfones and kinetic resolution of an allylic sulfinate	The Journal of organic chemistry

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P370+P378, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	84.2
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.0062638
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.0062638
Rotatable Bond Count:	1
Topological Polar Surface Area:	36.3 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3