Benzoyl isocyanate - CAS 4461-33-0

Catalog:	BB025657
Product Name:	Benzoyl isocyanate
CAS:	4461-33-0
Synonyms:	benzoyl isocyanate

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Computed Properties

IUPAC Name:	benzoyl isocyanate
Description:	Benzoyl Isocyanate, can be used as a capping reagent for low-reactivity hydroxy groups in the solid-phase-supported oligosaccharide synthesis.
Molecular Weight:	147.13
Molecular Formula:	C8H5NO2
Canonical SMILES:	C1=CC=C(C=C1)C(=O)N=C=O
InChI:	InChI=1S/C8H5NO2/c10-6-9-8(11)7-4-2-1-3-5-7/h1-5H
InChI Key:	LURYMYITPCOQAU-UHFFFAOYSA-N
Boiling Point:	199.8 ℃ at 760 mmHg
Purity:	95 %
Density:	1.171 g/cm³
Appearance:	Clear to cloudy, colorless to tan liquid or white to tan solid
Storage:	-20 ℃
MDL:	MFCD00002032
LogP:	1.16260

Publication Number	Title	Priority Date
WO-2021004842-A1	Polymerizable compositions for preparing polyisocyanurate-based plastics having extended worklife	20190708
WO-2021007277-A1	Compounds and methods for the treatment and prevention of fibrotic disease states and cancer	20190708
US-2020339555-A1	Therapeutic compounds and methods of use thereof	20190425
US-2020316211-A1	Locally acting toll-like receptor 7 (tlr7) and/or tlr8 agonist immunotherapy compounds and their uses	20190401
WO-2020205996-A2	Locally acting toll-like receptor 7 (tlr7) and/or tlr8 agonist immunotherapy compounds and their uses	20190401

PMID	Publication Date	Title	Journal
20136163	20100304	Theoretical study on the reaction mechanism between 6-benzyl-6-azabicyclo[2.2.1]hept-2-ene and benzoyl isocyanate to urea and isourea	The journal of physical chemistry. A
18678501	20080815	1,3,4-Oxadiazole-3(2H)-carboxamide derivatives as potential novel class of monoamine oxidase (MAO) inhibitors: synthesis, evaluation, and role of urea moiety	Bioorganic & medicinal chemistry
17253756	20070216	Carboxyketenes from 4-hydroxy-1,3-oxazin-6-ones and Meldrum's acid derivatives	The Journal of organic chemistry
15058929	20040319	Solid-phase synthesis of complex oligosaccharides using a novel capping reagent	The Journal of organic chemistry

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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, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	188
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	147.032028402
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	147.032028402
Rotatable Bond Count:	1
Topological Polar Surface Area:	46.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6