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192434-54-1 | Benzoic acid, 5-(cyanohydroxymethyl)-2-ethoxy-, ethyl ester
CAS No: 192434-54-1 Catalog No: AG002FXV MDL No:
Product Description
Catalog Number:
AG002FXV
Chemical Name:
Benzoic acid, 5-(cyanohydroxymethyl)-2-ethoxy-, ethyl ester
CAS Number:
192434-54-1
Molecular Formula:
C13H15NO4
Molecular Weight:
249.2625
IUPAC Name:
ethyl 5-[cyano(hydroxy)methyl]-2-ethoxybenzoate
InChI:
InChI=1S/C13H15NO4/c1-3-17-12-6-5-9(11(15)8-14)7-10(12)13(16)18-4-2/h5-7,11,15H,3-4H2,1-2H3
InChI Key:
CPBAVXGJFHQKAV-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1cc(ccc1OCC)C(C#N)O
Properties
Complexity:
322
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
249.1g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
249.266g/mol
Monoisotopic Mass:
249.1g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
79.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
1.6
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