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3-Cyanbenzylcyanide

CAT: 0926-RAA53278-01Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-RAA53278-01Size:0.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
16532-78-8
MDL Number
MFCD00060301
Smiles
C1=CC (=CC (=C1) C#N) CC#N
Molecular Formula
C9H6N2
Molecular Weight
142.16 g/mol
Controlled
No

Chemical Information

3-(Cyanomethyl)benzonitrile
CAS Number16532-78-8
PubChem CID519280
IUPAC Name3-(cyanomethyl)benzonitrile
Molecular FormulaC9H6N2
Molecular Weight142.16
XLogP1.4
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity214
SMILES
C1=CC(=CC(=C1)C#N)CC#N
InChI
InChI=1S/C9H6N2/c10-5-4-8-2-1-3-9(6-8)7-11/h1-3,6H,4H2
InChIKey
OQKZSMMMKYJQJP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(Cyanomethyl)benzonitrile
CAS: 16532-78-8
CID: 519280
Formula: C9H6N2
MW: 142.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight142.16
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass142.053098200
Monoisotopic Mass142.053098200
Topological Polar Surface Area47.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity214
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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