3-Nitrophthalonitrile - CAS 51762-67-5

Catalog:	BB027577
Product Name:	3-Nitrophthalonitrile
CAS:	51762-67-5
Synonyms:	3-nitrobenzene-1,2-dicarbonitrile; 3-nitrobenzene-1,2-dicarbonitrile

Technical Data

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Computed Properties

IUPAC Name:	3-nitrobenzene-1,2-dicarbonitrile
Description:	3-Nitrophthalonitrile can be used in solar cells. Dyes and metabolites.
Molecular Weight:	173.13
Molecular Formula:	C8H3N3O2
Canonical SMILES:	C1=CC(=C(C(=C1)[N+](=O)[O-])C#N)C#N
InChI:	InChI=1S/C8H3N3O2/c9-4-6-2-1-3-8(11(12)13)7(6)5-10/h1-3H
InChI Key:	UZJZIZFCQFZDHP-UHFFFAOYSA-N
Boiling Point:	386.1 ℃ at 760 mmHg
Density:	1.41 g/cm³
MDL:	MFCD00191558
LogP:	1.86136

Publication Number	Title	Priority Date
CN-113201302-A	Diamino bisphthalonitrile modified epoxy resin adhesive and preparation method thereof	20210506
CN-113461696-A	Porphyrin phthalocyanine covalent dual-functionalized graphene nonlinear nano hybrid material and preparation method thereof	20210416
CN-113072525-A	Preparation method of 3,4 '- (4, 4' -isopropyldiphenoxy) bis (phthalic anhydride)	20210330
CN-112409365-A	3-sulfopropane sulfydryl modified phthalocyanine, preparation method thereof and application thereof in pharmaceutical field	20201209
CN-112209940-A	COX-2 enzyme-targeted phthalocyanine-indometacin complex and preparation method and application thereof	20201026

PMID	Publication Date	Title	Journal
21581312	20081113	4-(2-Chloro-ethoxy)phthalonitrile	Acta crystallographica. Section E, Structure reports online
21201388	20080104	3-(2-Nitro-phen-oxy)phthalonitrile	Acta crystallographica. Section E, Structure reports online
18288246	20080101	Synthesis, Characterization, and In Vitro Photodynamic Activity of Novel Amphiphilic Zinc(II) Phthalocyanines Bearing Oxyethylene-Rich Substituents	Metal-based drugs
21200940	20071206	3,4-Dicyano-phenyl 2,3,4,6-tetra-O-acetyl-α-d-glucopyran-oside	Acta crystallographica. Section E, Structure reports online

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Related Functional Groups

Nitrogen Compounds

[333311-69-6]
1-(4-Bromobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole
[1243387-55-4]
1-Cyclopropoxy-3-nitro-5-(trifluoromethyl)benzene
[150517-77-4]
3-Fluoro-5-(trifluoromethyl)benzylamine
[247077-46-9]
3-Fluoro-6-methyl-2-nitropyridine
[5071-96-5]
3-Methoxybenzylamine
[1129-37-9]
4-Nitrobenzaldehyde oxime

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P280, P301+P312, P302+P352, P305+P351+P338, P321, P330, P332+P313, P337+P313, P362, and P501
Signal Word:	Warning

Complexity:	302
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	173.022526347
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	173.022526347
Rotatable Bond Count:	0
Topological Polar Surface Area:	93.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.7