2-Thienyl isocyanate - CAS 2048-57-9

Catalog:	BB016005
Product Name:	2-Thienyl isocyanate
CAS:	2048-57-9
Synonyms:	2-isocyanatothiophene; 2-isocyanatothiophene

Technical Data

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Computed Properties

IUPAC Name:	2-isocyanatothiophene
Description:	2-Thienyl isocyanate (CAS# 2048-57-9) is a useful research chemical.
Molecular Weight:	125.15
Molecular Formula:	C5H3NOS
Canonical SMILES:	C1=CSC(=C1)N=C=O
InChI:	InChI=1S/C5H3NOS/c7-4-6-5-2-1-3-8-5/h1-3H
InChI Key:	QVLWPBIUVXZGRK-UHFFFAOYSA-N
Boiling Point:	36-38 °C (1 torr)
Melting Point:	108-110 °C
Purity:	95 %
Density:	1.24 g/cm³
MDL:	MFCD02677700
LogP:	1.71540

Publication Number	Title	Priority Date
WO-2021069705-A1	Isoindolinone compounds	20191009
WO-2021004842-A1	Polymerizable compositions for preparing polyisocyanurate-based plastics having extended worklife	20190708
TW-202003448-A	Adducts of amine catalysts for producing isocyanurate polymers	20180413
WO-2019197638-A1	Adducts of amine catalysts for producing isocyanurate polymers	20180413
CN-112020525-A	Adducts of amine catalysts for making isocyanurate polymers	20180413

PMID	Publication Date	Title	Journal
21567639	20101215	Nanoparticle vesicles through self assembly of cyclodextrin- and adamantyl-modified silica	Macromolecular rapid communications

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Complexity:	120
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	124.99353489
Formal Charge:	0
Heavy Atom Count:	8
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	124.99353489
Rotatable Bond Count:	1
Topological Polar Surface Area:	57.7
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7