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5-Chlorovaleronitrile

CAT: 0572-TRC-C424110-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-C424110-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
6280-87-1
Synonyms
1-Chloro-4-cyanobutane; 4-Chloro-1-cyanobutane; 5-Chloropentanenitrile; NSC 6156; δ-Chlorovaleronitrile
Hazard Statement
Toxic if swallowed; UN number: UN3276; Packing Group: III
Purity
>95% (GC)
Smiles
ClCCCCC#N
Molecular Formula
C5H8ClN
Molecular Weight
117.58
InChI
InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
Additionnal Information
IUPAC name: 5-chloropentanenitrile
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

5-Chlorovaleronitrile
CAS Number6280-87-1
PubChem CID80474
IUPAC Name5-chloropentanenitrile
Molecular FormulaC5H8ClN
Molecular Weight117.58
XLogP1.2
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity71
SMILES
C(CCCl)CC#N
InChI
InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
InChIKey
JSAWFGSXRPCFSW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 5-Chlorovaleronitrile
CAS: 6280-87-1
CID: 80474
Formula: C5H8ClN
MW: 117.58
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight117.58
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass117.0345270
Monoisotopic Mass117.0345270
Topological Polar Surface Area23.8 Ų
Heavy Atom Count7
Formal Charge0
Complexity71.4
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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