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Ethyl Cyanoacetate-13C2

CAT: 0572-TRC-E678462-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E678462-250MGSize:250 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
93664-96-1
Synonyms
2-Cyano-acetic Acid Ethyl Ester-13C2; (Ethoxycarbonyl)acetonitrile-13C2; Cyanoacetic alphacid epsilonthyl epsilonster-13C2; Cyanoacetic Ester-13C2; Ethyl 2-Cyanoacetate-13C2; Ethyl Cyanacetate-13C2; Ethyl Cyanoacetate-13C2; Ethyl Cyanoethanoate-13C2; Ethyl alpha-Cyanoacetate-13C2; Malonic Acid Ethyl Ester Nitrile-13C2; NSC 8844-13C2
Hazard Statement
Harmful if inhaled; UN number: UN3334; Packing Group: III
Smiles
CCO[13C](=O)C[13C]#N
Molecular Formula
C313C2H7NO2
Molecular Weight
115.1
Shipping Conditions
Room Temperature

Chemical Information

Ethyl Cyanoacetate-13C2
CAS Number93664-96-1
PubChem CID71316450
IUPAC Nameethyl 2-(azanylidyne(113C)methyl)acetate
Molecular FormulaC5H7NO2
Molecular Weight115.10
XLogP0.4
Topological Polar Surface Area50.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count8
Formal Charge0
Complexity122
SMILES
CCO[13C](=O)C[13C]#N
InChI
InChI=1S/C5H7NO2/c1-2-8-5(7)3-4-6/h2-3H2,1H3/i4+1,5+1
InChIKey
ZIUSEGSNTOUIPT-MQIHXRCWSA-N
Chemical Structure
2D Structure
2D structure of Ethyl Cyanoacetate-13C2
CAS: 93664-96-1
CID: 71316450
Formula: C5H7NO2
MW: 115.10
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight115.10
XLogP30.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass115.054388137
Monoisotopic Mass115.054388137
Topological Polar Surface Area50.1 Ų
Heavy Atom Count8
Formal Charge0
Complexity122
Isotope Atom Count2
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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