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1012342-23-2 | Benzoic acid, 3-(1-cyanoethyl)-, ethyl ester
CAS No: 1012342-23-2 Catalog No: AG000405 MDL No:
Product Description
Catalog Number:
AG000405
Chemical Name:
Benzoic acid, 3-(1-cyanoethyl)-, ethyl ester
CAS Number:
1012342-23-2
Molecular Formula:
C12H13NO2
Molecular Weight:
203.2371
IUPAC Name:
ethyl 3-(1-cyanoethyl)benzoate
InChI:
InChI=1S/C12H13NO2/c1-3-15-12(14)11-6-4-5-10(7-11)9(2)8-13/h4-7,9H,3H2,1-2H3
InChI Key:
PNFKSWIYJZJXIM-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cccc(c1)C(C#N)C
Properties
Complexity:
266
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
203.095g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
203.241g/mol
Monoisotopic Mass:
203.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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