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4-Fluoro-2-methylbenzonitrile

CAT: 0013-GTR19251253-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19251253-01Size:1 g
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Description
4-Fluoro-2-methylbenzonitrile
CAS Number
147754-12-9
Smiles
CC1=C (C=CC (F) =C1) C#N
Molecular Formula
C8H6FN
Molecular Weight
135.14
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-Fluoro-2-methylbenzonitrile
CAS Number147754-12-9
PubChem CID3826055
IUPAC Name4-fluoro-2-methylbenzonitrile
Molecular FormulaC8H6FN
Molecular Weight135.14
XLogP2.1
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity158
SMILES
CC1=C(C=CC(=C1)F)C#N
InChI
InChI=1S/C8H6FN/c1-6-4-8(9)3-2-7(6)5-10/h2-4H,1H3
InChIKey
BJBXUIUJKPOZLV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Fluoro-2-methylbenzonitrile
CAS: 147754-12-9
CID: 3826055
Formula: C8H6FN
MW: 135.14
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight135.14
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass135.048427358
Monoisotopic Mass135.048427358
Topological Polar Surface Area23.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity158
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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