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4-(4-Aminophenoxy)benzonitrile

CAT: 0572-TRC-A615385-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A615385-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
17076-69-6
Hazard Statement
No Data Available
Purity
>95% (HPLC)
Smiles
Nc1ccc(Oc2ccc(cc2)C#N)cc1
Molecular Formula
C13H10N2O
Molecular Weight
210.23
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Benzonitrile, 4-(4-aminophenoxy)-
CAS Number17076-69-6
PubChem CID167619
IUPAC Name4-(4-aminophenoxy)benzonitrile
Molecular FormulaC13H10N2O
Molecular Weight210.23
XLogP1.8
Topological Polar Surface Area59
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity254
SMILES
C1=CC(=CC=C1C#N)OC2=CC=C(C=C2)N
InChI
InChI=1S/C13H10N2O/c14-9-10-1-5-12(6-2-10)16-13-7-3-11(15)4-8-13/h1-8H,15H2
InChIKey
YDNICCZCAISDAG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzonitrile, 4-(4-aminophenoxy)-
CAS: 17076-69-6
CID: 167619
Formula: C13H10N2O
MW: 210.23
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.23
XLogP31.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass210.079312947
Monoisotopic Mass210.079312947
Topological Polar Surface Area59 Ų
Heavy Atom Count16
Formal Charge0
Complexity254
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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