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4- (2-Thienyl) benzonitrile

CAT: 0127-OR1084855-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1084855-01Size:250 mg
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CAS Number
15961-46-3
MDL Number
MFCD06801790
Purity
95%
Smiles
C (#N) c1ccc (cc1) c1cccs1

Chemical Information

4-(2-Thienyl)benzonitrile
CAS Number15961-46-3
PubChem CID3564193
IUPAC Name4-thiophen-2-ylbenzonitrile
Molecular FormulaC11H7NS
Molecular Weight185.25
XLogP3.5
Topological Polar Surface Area52
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity209
SMILES
C1=CSC(=C1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C11H7NS/c12-8-9-3-5-10(6-4-9)11-2-1-7-13-11/h1-7H
InChIKey
FLJORSLXGMBXBK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Thienyl)benzonitrile
CAS: 15961-46-3
CID: 3564193
Formula: C11H7NS
MW: 185.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight185.25
XLogP33.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass185.02992040
Monoisotopic Mass185.02992040
Topological Polar Surface Area52 Ų
Heavy Atom Count13
Formal Charge0
Complexity209
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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