3- (4-Nitrophenoxy) benzonitrile

CAT: 0127-OR200051-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0127-OR200051-01Size:50 mg

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CAS Number

17076-74-3

MDL Number

MFCD19289635

Purity

95%

Smiles

[O-][N+](=O)c1ccc(Oc2cccc(c2)C#N)cc1

Chemical Information

3-(4-nitrophenoxy)Benzonitrile

CAS Number	17076-74-3
PubChem CID	57256676
IUPAC Name	3-(4-nitrophenoxy)benzonitrile
Molecular Formula	C13H8N2O3
Molecular Weight	240.21
XLogP	3.5
Topological Polar Surface Area	78.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Heavy Atom Count	18
Formal Charge	0
Complexity	336

SMILES

C1=CC(=CC(=C1)OC2=CC=C(C=C2)[N+](=O)[O-])C#N

InChI

InChI=1S/C13H8N2O3/c14-9-10-2-1-3-13(8-10)18-12-6-4-11(5-7-12)15(16)17/h1-8H

InChIKey

ICUJVTKZUNIFAB-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17076-74-3

CID: 57256676

Formula: C13H8N2O3

MW: 240.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	240.21
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	240.05349212
Monoisotopic Mass	240.05349212
Topological Polar Surface Area	78.8 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	336
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
OR200050-01	4- (4-Nitrophenoxy) benzonitrile
OR1092551-01	3- ((2-chloro-4-nitrophenoxy) methyl) benzonitrile
OR23738	3-nitro-2,6-di (4-nitrophenoxy) benzonitrile
OR200044-01	3- (4-Nitrophenoxy) benzaldehyde
OR306046	3- (4-Nitrophenoxy) oxetane
OR75380-01	3- (4-Nitrophenoxy) pyrrolidine
OR1062854-01	3- (4-Nitrophenoxy) pyridine
OR360341	3- (4-Nitrophenoxy) phenylboronic acid
OR200045-01	3- (4-Nitrophenoxy) benzoic acid
OR10128-01	3- (4-Nitrophenoxy) propionic acid

Catalog	Name
SAA07668	4- (4-Nitrophenoxy) benzonitrile
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TPL0357-01	4- (4-FLUOROPHENOXY) BENZONITRILE
TRC-A615385-1G	4-(4-Aminophenoxy)benzonitrile
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sc-232223B	4- (4-Aminophenyl) benzonitrile
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