2-Methoxyphenyl isocyanate - CAS 700-87-8

Name: 2-Methoxyphenyl isocyanate
Brand: BOC Sciences
Rating: 5 (1 reviews)

Technical Data

IUPAC Name:	1-isocyanato-2-methoxybenzene
Description:	2-Methoxyphenyl isocyanate (CAS# 700-87-8) is used to condense a series of S-benzyl aryl thiourea to yield isothiobiuret and evaluated for their antibacterial, anti-fungal and anticancer activity;Also, it is used in the invention of substituted hydroxamic acids as selective histone deacetylase (HDAC) 6 inhibitors.
Molecular Weight:	149.15
Molecular Formula:	C8H7NO2
Canonical SMILES:	COC1=CC=CC=C1N=C=O
InChI:	InChI=1S/C8H7NO2/c1-11-8-5-3-2-4-7(8)9-6-10/h2-5H,1H3
InChI Key:	SUVCZZADQDCIEQ-UHFFFAOYSA-N
Boiling Point:	94.7-95.4 °C (10 mmHg)
Purity:	95 %
Density:	1.122 g/cm³
Appearance:	Colorless to slightly yellow liquid
Storage:	Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
MDL:	MFCD00002004
LogP:	1.66250

GHS Hazard Statement:	H302 (95.65%): 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

Publication Number	Title	Priority Date
US-2021174983-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204
WO-2021112933-A1	Compositions for the filling of high aspect ratio vertical interconnect access (via) holes	20191204
WO-2021069705-A1	Isoindolinone compounds	20191009
WO-2021061929-A1	Bicyclic carboxylates as modulators of transporters and uses thereof	20190925
WO-2021004842-A1	Polymerizable compositions for preparing polyisocyanurate-based plastics having extended worklife	20190708

PMID	Publication Date	Title	Journal
22381801	20120601	2-Methoxyphenyl isocyanate and 2-Methoxyphenyl isothiocyanate: conformers, vibration structure and multiplet Fermi resonance	Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy
22142026	20120120	Iridium-catalyzed [2+2+2] cycloaddition of α,ω-diynes with isocyanates	The Journal of organic chemistry
22242164	20120101	Hydroxybenzothiazoles as new nonsteroidal inhibitors of 17β-hydroxysteroid dehydrogenase type 1 (17β-HSD1)	PloS one

Complexity:	164
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	149.047678466
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	149.047678466
Rotatable Bond Count:	2
Topological Polar Surface Area:	38.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.7