Isophthalonitrile

CAT: 0127-OR61127-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0127-OR61127-01Size:100 g

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CAS Number

626-17-5

Synonyms

Benzene-1,3-dicarbonitrile

MDL Number

MFCD00001795

Purity

98%

Smiles

N#Cc1cccc(c1)C#N

Chemical Information

Isophthalonitrile

Isophthalonitrile is a nitrile. It is functionally related to an isophthalic acid.

CAS Number	626-17-5
PubChem CID	12276
IUPAC Name	benzene-1,3-dicarbonitrile
Molecular Formula	C8H4N2
Molecular Weight	128.13
XLogP	0.8
Topological Polar Surface Area	47.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Heavy Atom Count	10
Formal Charge	0
Complexity	180

SMILES

C1=CC(=CC(=C1)C#N)C#N

InChI

InChI=1S/C8H4N2/c9-5-7-2-1-3-8(4-7)6-10/h1-4H

InChIKey

LAQPNDIUHRHNCV-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 626-17-5

CID: 12276

Formula: C8H4N2

MW: 128.13

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	128.13
XLogP3	0.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	128.037448136
Monoisotopic Mass	128.037448136
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	180
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
FI37647	Isophthalonitrile
I08630-01	Isophthalonitrile 99%
AR-F01219-01	4- (sec-butoxy) isophthalonitrile
RG-A263021-01	4-Isothiocyanato-2- (Trifluoromethyl) Isophthalonitrile
WYC59827-01	2,4,5,6-Tetrakis (diphenylamino) isophthalonitrile
RGC88152	2,4,5,6-Tetra (9H-carbazol-9-yl) isophthalonitrile
159188	2- (4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl) isophthalonitrile