p-Toluenesulfonylmethyl isocyanide - CAS 36635-61-7

Name: p-Toluenesulfonylmethyl isocyanide
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB023023
Product Name:	p-Toluenesulfonylmethyl isocyanide
CAS:	36635-61-7
Synonyms:	1-(isocyanomethylsulfonyl)-4-methylbenzene

Technical Data

IUPAC Name:	1-(isocyanomethylsulfonyl)-4-methylbenzene
Description:	p-Toluenesulfonylmethyl isocyanide (CAS# 36635-61-7) is used as a synthetic reagent in the preparation of variety or biologically active heterocycles such as pyrroles and imidazoles. Tosylmethyl Isocyanide is reported to inhibit [Fe]-hydrogenase with very high affinity.
Molecular Weight:	195.24
Molecular Formula:	C9H9NO2S
Canonical SMILES:	CC1=CC=C(C=C1)S(=O)(=O)C[N+]#[C-]
InChI:	InChI=1S/C9H9NO2S/c1-8-3-5-9(6-4-8)13(11,12)7-10-2/h3-6H,7H2,1H3
InChI Key:	CFOAUYCPAUGDFF-UHFFFAOYSA-N
Boiling Point:	400.9 °C at 760 mmHg
Melting Point:	110-115 °C
Purity:	95 %
Density:	1.24 g/cm³
Appearance:	Pale yellow to light brown crystalline powder
Storage:	-20 °C
MDL:	MFCD00000005
LogP:	1.95700

GHS Hazard Statement:	H301+H311+H331 (73.02%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P321, P322, P330, P361, P363, P403+P233, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
32058240	20200315	Design, synthesis and biological evaluation of novel 2-(5-aryl-1H-imidazol-1-yl) derivatives as potential inhibitors of the HIV-1 Vpu and host BST-2 protein interaction	European journal of medicinal chemistry
31753802	20200101	Design, synthesis and biological evaluation of imidazole and oxazole fragments as HIV-1 integrase-LEDGF/p75 disruptors and inhibitors of microbial pathogens	Bioorganic & medicinal chemistry
22590425	20120501	4-(2,3-Dimeth-oxy-phen-yl)-1H-pyrrole-3-carbonitrile	Acta crystallographica. Section E, Structure reports online
22259504	20120101	4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1H-pyrrole-3-carbonitrile	Acta crystallographica. Section E, Structure reports online
21906854	20111101	Synthesis and antimicrobial activity of amido linked pyrrolyl and pyrazolyl-oxazoles, thiazoles and imidazoles	European journal of medicinal chemistry

Complexity:	298
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	195.03539970
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	195.03539970
Rotatable Bond Count:	2
Topological Polar Surface Area:	46.9 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.3