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2-Bromoacetonitrile

CAT: 0572-TRC-B679045-5GSize: 5 gDry Ice: NoHazardous: Yes
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CAT#:0572-TRC-B679045-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
590-17-0
Synonyms
Bromoacetonitrile; Bromomethyl Cyanide; Cyanomethyl Bromide; Acetonitrile, bromo- (6CI,7CI,8CI,9CI); 2-Bromoacetonitrile; Bromoacetonitrile; Bromomethyl cyanide; Cyanomethyl bromide
Hazard Statement
Toxic if swallowed; UN number: UN2922; Packing Group: II
Smiles
BrCC#N
Molecular Formula
C2H2BrN
Molecular Weight
119.95
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Bromoacetonitrile

Bromoacetonitrile is a pale yellow to light amber liquid. (NTP, 1992)

CAS Number590-17-0
PubChem CID11534
IUPAC Name2-bromoacetonitrile
Molecular FormulaC2H2BrN
Molecular Weight119.95
XLogP0.8
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Heavy Atom Count4
Formal Charge0
Complexity41
SMILES
C(C#N)Br
InChI
InChI=1S/C2H2BrN/c3-1-2-4/h1H2
InChIKey
REXUYBKPWIPONM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bromoacetonitrile
CAS: 590-17-0
CID: 11534
Formula: C2H2BrN
MW: 119.95
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight119.95
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass118.93706
Monoisotopic Mass118.93706
Topological Polar Surface Area23.8 Ų
Heavy Atom Count4
Formal Charge0
Complexity41.2
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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