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Ethyl 2-cyano-2-ethoxyacetate

CAT: 0926-MDA28596-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-MDA28596-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
87285-96-9
Smiles
CCOC (C#N) C (=O) OCC
Molecular Formula
C7H11NO3
Molecular Weight
157.17 g/mol
Controlled
No

Chemical Information

Ethyl 2-cyano-2-ethoxyacetate
CAS Number87285-96-9
PubChem CID13099196
IUPAC Nameethyl 2-cyano-2-ethoxyacetate
Molecular FormulaC7H11NO3
Molecular Weight157.17
XLogP0.7
Topological Polar Surface Area59.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count11
Formal Charge0
Complexity170
SMILES
CCOC(C#N)C(=O)OCC
InChI
InChI=1S/C7H11NO3/c1-3-10-6(5-8)7(9)11-4-2/h6H,3-4H2,1-2H3
InChIKey
BXDZDWBPNBOBFC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Ethyl 2-cyano-2-ethoxyacetate
CAS: 87285-96-9
CID: 13099196
Formula: C7H11NO3
MW: 157.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight157.17
XLogP30.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass157.07389321
Monoisotopic Mass157.07389321
Topological Polar Surface Area59.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity170
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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