3-Nitrophthalonitrile

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Catalog Number

ACM51762675

Product Name

Structure

CAS

51762-67-5

Category

Heterocyclic Organic Compound

IUPAC Name

3-nitrobenzene-1,2-dicarbonitrile

Molecular Weight

173.13g/mol

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

Complexity

302

Covalently-Bonded Unit Count

EC Number

450-650-8;610-727-0

Exact Mass

173.022526g/mol

Formal Charge

H-Bond Acceptor

H-Bond Donor

Heavy Atom Count

Monoisotopic Mass

173.022526g/mol

Rotatable Bond Count

XLogP3

0.7

MSDS

COA

Spec Sheet

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