4- (4-Nitrophenoxy) benzonitrile

CAT: 0926-SAA07668Size: 5 gDry Ice: NoHazardous: No

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CAT#:0926-SAA07668Size:5 g

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CAS Number

17076-68-5

MDL Number

MFCD00443712

Smiles

C1=CC (=CC=C1C#N) OC2=CC=C (C=C2) [N+] (=O) [O-]

Molecular Formula

C13H8N2O3

Molecular Weight

240.21 g/mol

Controlled

Chemical Information

Benzonitrile, 4-(4-nitrophenoxy)-

CAS Number	17076-68-5
PubChem CID	167618
IUPAC Name	4-(4-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	328

SMILES

C1=CC(=CC=C1C#N)OC2=CC=C(C=C2)[N+](=O)[O-]

InChI

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

InChIKey

YUNRKJHCHMIMLS-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 17076-68-5

CID: 167618

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	328
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

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