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2,6-Difluorobenzonitrile

CAT: 0572-TRC-D446040-100GSize: 100 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-D446040-100GSize:100 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1897-52-5
Hazard Statement
No Data Available
Smiles
Fc1cccc(F)c1C#N
Molecular Formula
C7H3F2N
Molecular Weight
139.1
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

2,6-Difluorobenzonitrile

structure given in first source

CAS Number1897-52-5
PubChem CID74695
IUPAC Name2,6-difluorobenzonitrile
Molecular FormulaC7H3F2N
Molecular Weight139.10
XLogP1.8
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count10
Formal Charge0
Complexity150
SMILES
C1=CC(=C(C(=C1)F)C#N)F
InChI
InChI=1S/C7H3F2N/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
InChIKey
BNBRIFIJRKJGEI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,6-Difluorobenzonitrile
CAS: 1897-52-5
CID: 74695
Formula: C7H3F2N
MW: 139.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight139.10
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass139.02335542
Monoisotopic Mass139.02335542
Topological Polar Surface Area23.8 Ų
Heavy Atom Count10
Formal Charge0
Complexity150
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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