4-Fluoroisophthalonitrile - CAS 13519-90-9

Catalog:	BB008095
Product Name:	4-Fluoroisophthalonitrile
CAS:	13519-90-9
Synonyms:	4-fluorobenzene-1,3-dicarbonitrile; 4-fluorobenzene-1,3-dicarbonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	4-fluorobenzene-1,3-dicarbonitrile
Description:	4-Fluoroisophthalonitrile (CAS# 13519-90-9) is a useful research chemical.
Molecular Weight:	146.12
Molecular Formula:	C8H3FN2
Canonical SMILES:	C1=CC(=C(C=C1C#N)C#N)F
InChI:	InChI=1S/C8H3FN2/c9-8-2-1-6(4-10)3-7(8)5-11/h1-3H
InChI Key:	FVEDLRVIWHFCBB-UHFFFAOYSA-N
Boiling Point:	241.9 °C at 760 mmHg
Density:	1.27 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD01657003
LogP:	1.56906

Publication Number	Title	Priority Date
EP-3587423-A1	Organic compounds and an organic electroluminescence device comprising the same	20180627
EP-3778569-A1	N-heterocyclic five-membered ring-containing capsid protein assembly inhibitor, pharmaceutical composition thereof, and use thereof	20180330
EP-3492465-A1	S1p1 agonist and application thereof	20160722
EP-3492465-B1	S1p1 agonist and application thereof	20160722
AU-2015320675-A1	Aminotriazine derivatives useful as tank-binding kinase inhibitor compounds	20140926

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Related Functional Groups

Nitrogen Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[1427004-19-0]
DBCO-PEG4-NHS ester
[51355-91-0]
1-(Chloromethyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[102388-00-1]
1-(Chloromethyl)-3-nitro-1H-pyrazole
[1281984-38-0]
1-Cyclopentyl-3,5-dinitro-1H-pyrazole
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole

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GHS Hazard Statement:	H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement:	P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	231
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	146.02802627
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	146.02802627
Rotatable Bond Count:	0
Topological Polar Surface Area:	47.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5