Chlorosulfonyl isocyanate - CAS 1189-71-5

Catalog:	BB004356
Product Name:	Chlorosulfonyl isocyanate
CAS:	1189-71-5
Synonyms:	N-(oxomethylidene)sulfamoyl chloride

Technical Data

Safety and Hazards

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Computed Properties

IUPAC Name:	N-(oxomethylidene)sulfamoyl chloride
Description:	Chlorosulfonyl isocyanate (CAS# 1189-71-5) is a versatile reagent in organic sythesis, by having two electrophilic sites. It can be used in the synthesis of β-lactams.
Molecular Weight:	141.53
Molecular Formula:	CClNO3S
Canonical SMILES:	C(=NS(=O)(=O)Cl)=O
InChI:	InChI=1S/CClNO3S/c2-7(5,6)3-1-4
InChI Key:	WRJWRGBVPUUDLA-UHFFFAOYSA-N
Boiling Point:	106 ℃
Purity:	> 98.0 % (GC)
Density:	1.626 g/cm³
Appearance:	Clear liquid, colourless
MDL:	MFCD00011608
LogP:	0.88660

Publication Number	Title	Priority Date
CN-113480548-A	Preparation method of 4-aminopyrrolo [2,1-f ] [1,2,4] triazine	20210803
CN-113511639-A	Lithium bis (fluorosulfonyl) imide and preparation method and application thereof	20210617
CN-113270641-A	Preparation method of single-ion conductor gel electrolyte based on in-situ polymerization	20210514
CN-113234122-A	Synthetic method of double-arm intermediate LND1037 for antibody coupled drug	20210507
CN-112938912-A	Preparation method of lithium bis (fluorosulfonyl) imide	20210407

PMID	Publication Date	Title	Journal
23623256	20130601	Synthesis and carbonic anhydrase inhibitory properties of sulfamides structurally related to dopamine	Bioorganic & medicinal chemistry
22629174	20120101	The chemoselective reduction of isoxazoline γ-lactams through iminium Aza-Diels-Alder reactions: a short-cut synthesis of aminols as valuable intermediates towards nucleoside derivatives	TheScientificWorldJournal
22022991	20111216	Stereoselective amination of chiral benzylic ethers using chlorosulfonyl isocyanate: total synthesis of (+)-sertraline	The Journal of organic chemistry
21448657	20110801	Monoterpene-based chiral β-amino acid derivatives prepared from natural sources: syntheses and applications	Amino acids
21588595	20100811	5-Ethyl-5-methyl-4-phenyl-5H-1,2,4-triazol-3(4H)-thione	Acta crystallographica. Section E, Structure reports online

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P260, P261, P264, P270, P271, P280, P284, P285, P301+P312, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P304+P341, P305+P351+P338, P310, P312, P320, P321, P322, P330, P342+P311, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	182
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	140.9287417
Formal Charge:	0
Heavy Atom Count:	7
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	140.9287417
Rotatable Bond Count:	1
Topological Polar Surface Area:	72
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5