4- (3-Nitrophenoxy) benzonitrile

CAT: 0926-FCA36817-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0926-FCA36817-01Size:100 mg

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CAS Number

55368-17-7

MDL Number

MFCD13208445

Smiles

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

Molecular Formula

C13H8N2O3

Molecular Weight

240.21 g/mol

Controlled

Chemical Information

4-(3-Nitrophenoxy)benzonitrile

CAS Number	55368-17-7
PubChem CID	12207689
IUPAC Name	4-(3-nitrophenoxy)benzonitrile
Molecular Formula	C13H8N2O3
Molecular Weight	240.21
XLogP	2.7
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)C#N)[N+](=O)[O-]

InChI

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

InChIKey

JAFQJTOXYUBTIE-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 55368-17-7

CID: 12207689

Formula: C13H8N2O3

MW: 240.21

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	240.21
XLogP3	2.7
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
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