Benzyl isocyanate - CAS 3173-56-6

Catalog:	BB021044
Product Name:	Benzyl isocyanate
CAS:	3173-56-6
Synonyms:	isocyanatomethylbenzene

Technical Data

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Computed Properties

IUPAC Name:	isocyanatomethylbenzene
Description:	Benzyl isocyanate (CAS# 3173-56-6) is a general reagent used in the synthesis of complex bisindolylmethanes. Also used in the preparation of urea derivatives of thiazol-2-ethylamines for their anti-trypanosomal activity.
Molecular Weight:	133.15
Molecular Formula:	C8H7NO
Canonical SMILES:	C1=CC=C(C=C1)CN=C=O
InChI:	InChI=1S/C8H7NO/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
InChI Key:	YDNLNVZZTACNJX-UHFFFAOYSA-N
Boiling Point:	101-104 °C (33 mmHg)
Purity:	98 %
Density:	1.078 g/cm³
MDL:	MFCD00009701
LogP:	1.52240

Publication Number	Title	Priority Date
US-2021189204-A1	Adhesive, heat-sensitive screen master, and method for producing heat-sensitive screen master	20191224
WO-2021122508-A1	Catalyst component for isocyanate modification	20191219
WO-2021122978-A1	Non aqueous crosslinkable composition	20191219
WO-2021122258-A1	Thermoplastic moulding composition with good demoulding behaviour	20191217
WO-2021122279-A1	Process for preparing polyurethanes having a high reaction enthalpy	20191217

PMID	Publication Date	Title	Journal
16255582	20051101	Chip-based on-line nanospray MS method enabling study of the kinetics of isocyanate derivatization reactions	Analytical chemistry
15564663	20041101	Structure-activity relationship of S-benzylisothiourea derivatives to induce spherical cells in Escherichia coli	Bioscience, biotechnology, and biochemistry
12851104	20030701	Involvement of toxicity as an early event in urinary bladder carcinogenesis induced by phenethyl isothiocyanate, benzyl isothiocyanate, and analogues in F344 rats	Toxicologic pathology
12153252	20020809	Efficient synthesis of 4,4'-bi-1H-imidazol-2-ones from 5-amino-alpha-imino-1H-imidazole-4-acetonitriles and isocyanates	The Journal of organic chemistry
11722226	20011130	Syntheses of puromycin from adenosine and 7-deazapuromycin from tubercidin, and biological comparisons of the 7-aza/deaza pair	The Journal of organic chemistry

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Related Functional Groups

Nitrogen Compounds

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[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[865774-78-3]
2-(6,8-difluoro-1,2,3,4-tetrahydro-naphthalen-2-ylamino)-pentanoic acid methyl ester
[2006278-12-0]
2-[(5-Bromo-3-pyridyl)oxy]-2-phenylacetonitrile
[916792-07-9]
2-Bromo-4-fluoro-5-methylbenzonitrile
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol

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GHS Hazard Statement:	H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P272, P280, P285, P301+P310, P302+P352, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P342+P311, P362, P363, P370+P378, P403+P233, P403+P235, P405, and P501
Signal Word:	Danger

Complexity:	132
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	133.052763847
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	133.052763847
Rotatable Bond Count:	2
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.6