4-(Difluoromethoxy)phenyl isocyanate - CAS 58417-15-5

Catalog:	BB030032
Product Name:	4-(Difluoromethoxy)phenyl isocyanate
CAS:	58417-15-5
Synonyms:	1-(difluoromethoxy)-4-isocyanatobenzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-(difluoromethoxy)-4-isocyanatobenzene
Description:	4-(Difluoromethoxy)phenyl isocyanate (CAS# 58417-15-5) is a useful research chemical.
Molecular Weight:	185.13
Molecular Formula:	C8H5F2NO2
Canonical SMILES:	C1=CC(=CC=C1N=C=O)OC(F)F
InChI:	InChI=1S/C8H5F2NO2/c9-8(10)13-7-3-1-6(2-4-7)11-5-12/h1-4,8H
InChI Key:	XLUSNOUGZQJPRN-UHFFFAOYSA-N
Boiling Point:	217.8 °C at 760 mmHg
Density:	1.323 g/cm³
MDL:	MFCD00673056
LogP:	2.25530

Publication Number	Title	Priority Date
US-2021249689-A1	Silicon-based energy storage devices with electrolyte containing cyanate based compounds	20200203
WO-2021158366-A1	Silicon-based energy storage devices with electrolyte containing cyanate based compounds	20200203
TW-202039489-A	Heterobicyclic inhibitors of mat2a and methods of use for treating cancer	20181227
WO-2020139992-A1	Aza-heterobicyclic inhibitors of mat2a and methods of use for treating cancer	20181227
CN-113474347-A	AZA heterobicyclic inhibitors of MAT2A and methods for treating cancer	20181227

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Nitrogen Compounds

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Other Pyrimidines

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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:	196
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	185.02883473
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	185.02883473
Rotatable Bond Count:	3
Topological Polar Surface Area:	38.7 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.6