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99842-68-9 | Acetic acid, cyano-, 2-phenylethyl ester
CAS No: 99842-68-9 Catalog No: AG003W1A MDL No:
Product Description
Catalog Number:
AG003W1A
Chemical Name:
Acetic acid, cyano-, 2-phenylethyl ester
CAS Number:
99842-68-9
Molecular Formula:
C11H11NO2
Molecular Weight:
189.2105
IUPAC Name:
2-phenylethyl 2-cyanoacetate
InChI:
InChI=1S/C11H11NO2/c12-8-6-11(13)14-9-7-10-4-2-1-3-5-10/h1-5H,6-7,9H2
InChI Key:
NZMIRLKHMFERSX-UHFFFAOYSA-N
SMILES:
N#CCC(=O)OCCc1ccccc1
EC Number:
700-744-2
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
189.079g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
189.214g/mol
Monoisotopic Mass:
189.079g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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