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14618-77-0 | Propanoic acid, 2-cyano-, methyl ester
CAS No: 14618-77-0 Catalog No: AG001DS5 MDL No:MFCD00036017
Product Description
Catalog Number:
AG001DS5
Chemical Name:
Propanoic acid, 2-cyano-, methyl ester
CAS Number:
14618-77-0
Molecular Formula:
C5H7NO2
Molecular Weight:
113.1146
MDL Number:
MFCD00036017
IUPAC Name:
methyl 2-cyanopropanoate
InChI:
InChI=1S/C5H7NO2/c1-4(3-6)5(7)8-2/h4H,1-2H3
InChI Key:
GWHHQWUYMDWMAY-UHFFFAOYSA-N
SMILES:
CC(C(=O)OC)C#N
NSC Number:
63190
Properties
Complexity:
133
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
113.048g/mol
Formal Charge:
0
Heavy Atom Count:
8
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
113.116g/mol
Monoisotopic Mass:
113.048g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
0.6
Literature
| Title | Journal |
|---|---|
| 1,3-Bis[(-)-(S)-(1-phenyl-eth-yl)imino-meth-yl]benzene. | Acta crystallographica. Section E, Structure reports online 20110701 |
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