4-Nitrobenzonitrile

CAT: 1489-N9320-02Size: 100 gDry Ice: NoHazardous: No

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CAT#:1489-N9320-02Size:100 g

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CAS Number

619-72-7

Purity

0.97

Chemical Information

4-Nitrobenzonitrile

structure given in first source

CAS Number	619-72-7
PubChem CID	12090
IUPAC Name	4-nitrobenzonitrile
Molecular Formula	C7H4N2O2
Molecular Weight	148.12
XLogP	1.2
Topological Polar Surface Area	69.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	192

SMILES

C1=CC(=CC=C1C#N)[N+](=O)[O-]

InChI

InChI=1S/C7H4N2O2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H

InChIKey

NKJIFDNZPGLLSH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 619-72-7

CID: 12090

Formula: C7H4N2O2

MW: 148.12

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	148.12
XLogP3	1.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	148.027277375
Monoisotopic Mass	148.027277375
Topological Polar Surface Area	69.6 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	192
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
TRC-N495035-5G	4-Nitrobenzonitrile
HY-W017475S-01	4-Nitrobenzonitrile-d4
TAA49515-01	3-Hydroxy-4-nitrobenzonitrile
FC02229-01	4-Chloro-3-nitrobenzonitrile
JBA66229	3-Chloro-4-nitrobenzonitrile
BEA08496-01	2-Methoxy-4-nitrobenzonitrile
FM02115-01	4-Methyl-3-nitrobenzonitrile
TRC-F700855-1G	3-Formyl-4-nitrobenzonitrile
281555-01	3-Methyl-4-nitrobenzonitrile
432558-01	4-Hydrazinyl-3-nitrobenzonitrile