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4-Quinolineacetonitrile

CAT: 0572-TRC-Q700400-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-Q700400-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
14003-46-4
Synonyms
4-Quinolineacetonitrile
Hazard Statement
No Data Available
Smiles
N#CCc1ccnc2ccccc12
Molecular Formula
C11 H8 N2
Molecular Weight
168.195
InChI
InChI=1S/C11H8N2/c12-7-5-9-6-8-13-11-4-2-1-3-10(9)11/h1-4,6,8H,5H2
Additionnal Information
IUPAC name: 2-quinolin-4-ylacetonitrile
Shipping Conditions
Room Temperature

Chemical Information

4-Quinolineacetonitrile
CAS Number14003-46-4
PubChem CID257387
IUPAC Name2-quinolin-4-ylacetonitrile
Molecular FormulaC11H8N2
Molecular Weight168.19
XLogP1.9
Topological Polar Surface Area36.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity215
SMILES
C1=CC=C2C(=C1)C(=CC=N2)CC#N
InChI
InChI=1S/C11H8N2/c12-7-5-9-6-8-13-11-4-2-1-3-10(9)11/h1-4,6,8H,5H2
InChIKey
CKTDILDXLGTRNG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Quinolineacetonitrile
CAS: 14003-46-4
CID: 257387
Formula: C11H8N2
MW: 168.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.19
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass168.068748264
Monoisotopic Mass168.068748264
Topological Polar Surface Area36.7 Ų
Heavy Atom Count13
Formal Charge0
Complexity215
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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