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14451-18-4 | 2-Propynoic acid, 2-cyanoethyl ester
CAS No: 14451-18-4 Catalog No: AG001JO6 MDL No:
Product Description
Catalog Number:
AG001JO6
Chemical Name:
2-Propynoic acid, 2-cyanoethyl ester
CAS Number:
14451-18-4
Molecular Formula:
C6H5NO2
Molecular Weight:
123.1094
IUPAC Name:
2-cyanoethyl prop-2-ynoate
InChI:
InChI=1S/C6H5NO2/c1-2-6(8)9-5-3-4-7/h1H,3,5H2
InChI Key:
PLZWHDPSWYBXDT-UHFFFAOYSA-N
SMILES:
N#CCCOC(=O)C#C
Properties
Complexity:
190
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
123.032g/mol
Formal Charge:
0
Heavy Atom Count:
9
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
123.111g/mol
Monoisotopic Mass:
123.032g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.3
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