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3-Bromopropionitrile

CAT: 0572-TRC-B678890-50GSize: 50 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-B678890-50GSize:50 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2417-90-5
Synonyms
3-Bromopropanenitrile; 1-Bromo-2-cyanoethane; 2-Bromoethyl Cyanide;2-Cyanoethyl Bromide; 3-Bromopropionitrile; NSC 8021; beta-Bromopropionitrile;
Hazard Statement
No Data Available; UN number: UN2810; Packing Group: III
Smiles
BrCCC#N
Molecular Formula
C3H4BrN
Molecular Weight
133.97
Shipping Conditions
Room Temperature

Chemical Information

3-Bromopropionitrile
CAS Number2417-90-5
PubChem CID17020
IUPAC Name3-bromopropanenitrile
Molecular FormulaC3H4BrN
Molecular Weight133.97
XLogP0.7
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count5
Formal Charge0
Complexity51
SMILES
C(CBr)C#N
InChI
InChI=1S/C3H4BrN/c4-2-1-3-5/h1-2H2
InChIKey
CQZIEDXCLQOOEH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromopropionitrile
CAS: 2417-90-5
CID: 17020
Formula: C3H4BrN
MW: 133.97
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight133.97
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass132.95271
Monoisotopic Mass132.95271
Topological Polar Surface Area23.8 Ų
Heavy Atom Count5
Formal Charge0
Complexity51.2
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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