Pentafluorophenyl isocyanate - CAS 1591-95-3

Catalog:	BB011505
Product Name:	Pentafluorophenyl isocyanate
CAS:	1591-95-3
Synonyms:	1,2,3,4,5-pentafluoro-6-isocyanatobenzene

Technical Data

Safety and Hazards

Patents

Literatures

Computed Properties

IUPAC Name:	1,2,3,4,5-pentafluoro-6-isocyanatobenzene
Description:	Pentafluorophenyl isocyanate (CAS# 1591-95-3) is used as a reactant in the inhibition of carbonic anhydrase IX and antimetastatic activity in breast cancer metastasis of ureidobenzenesulfonamides.
Molecular Weight:	209.07
Molecular Formula:	C7F5NO
Canonical SMILES:	C(=NC1=C(C(=C(C(=C1F)F)F)F)F)=O
InChI:	InChI=1S/C7F5NO/c8-2-3(9)5(11)7(13-1-14)6(12)4(2)10
InChI Key:	QXLDBWRLZDBVGF-UHFFFAOYSA-N
Boiling Point:	199 ℃ at 760 mmHg
Density:	1.56 g/cm³
MDL:	MFCD01863699
LogP:	2.34940

Publication Number	Title	Priority Date
CN-111668551-A	High-temperature high-pressure electrolyte matched with silicon-carbon negative electrode material lithium ion battery	20200701
CN-110931871-A	High-temperature-resistant electrolyte adaptive to silicon-carbon negative electrode material for lithium ion battery	20191206
CN-110336078-B	Silicon-based negative electrode electrolyte and lithium ion power battery	20190809
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

PMID	Publication Date	Title	Journal
19551199	20090714	Reactions in gas phase and condensed phase C6F5X (X = NCO, CH2CN) triggered by low energy electrons	Physical chemistry chemical physics : PCCP

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P285, P301+P312, P302+P352, P304+P312, P304+P340, P304+P341, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	241
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	208.99000443
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	7
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	208.99000443
Rotatable Bond Count:	1
Topological Polar Surface Area:	29.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.2