5-Fluoroisophthalonitrile - CAS 453565-55-4

Catalog:	BB025840
Product Name:	5-Fluoroisophthalonitrile
CAS:	453565-55-4
Synonyms:	5-fluorobenzene-1,3-dicarbonitrile; 5-fluorobenzene-1,3-dicarbonitrile

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	5-fluorobenzene-1,3-dicarbonitrile
Description:	5-Fluoroisophthalonitrile (CAS# 453565-55-4) is a useful research chemical.
Molecular Weight:	146.12
Molecular Formula:	C8H3FN2
Canonical SMILES:	C1=C(C=C(C=C1C#N)F)C#N
InChI:	InChI=1S/C8H3FN2/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3H
InChI Key:	IJOYGTWYIUJJRU-UHFFFAOYSA-N
Boiling Point:	229.3 °C at 760 mmHg
Density:	1.27 g/cm³
MDL:	MFCD05663831
LogP:	1.56906

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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
[1170836-25-5]
1-Cyclopentyl-5-nitro-1H-pyrazole
[1170836-29-9]
3-(1',3'-Dimethyl-5-(trifluoromethyl)-1'H,2H-[3,4'-bipyrazol]-2-yl)propanenitrile
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine
[5071-96-5]
3-Methoxybenzylamine
[614-16-4]
Benzoylacetonitrile

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:	207
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