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Also known as: 60758-86-3, Benzonitrile, 3-ethoxy-4-methoxy-, Mfcd02256160, 3-ethoxy-4-methoxy-benzonitrile, Schembl1964286, Dtxsid80398073
Molecular Formula
C10H11NO2
Molecular Weight
177.20  g/mol
InChI Key
XTIINWPNAMHVDG-UHFFFAOYSA-N

60758-86-3
1 2D Structure

60758-86-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-ethoxy-4-methoxybenzonitrile
2.1.2 InChI
InChI=1S/C10H11NO2/c1-3-13-10-6-8(7-11)4-5-9(10)12-2/h4-6H,3H2,1-2H3
2.1.3 InChI Key
XTIINWPNAMHVDG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCOC1=C(C=CC(=C1)C#N)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 60758-86-3

2. Benzonitrile, 3-ethoxy-4-methoxy-

3. Mfcd02256160

4. 3-ethoxy-4-methoxy-benzonitrile

5. Schembl1964286

6. Dtxsid80398073

7. Xtiinwpnamhvdg-uhfffaoysa-n

8. Amy38605

9. Bcp09392

10. Cs-m3350

11. Stl255220

12. Akos000304576

13. Ds-7497

14. Sy056573

15. E1109

16. Ft-0745794

2.3 Create Date
2005-09-12
3 Chemical and Physical Properties
Molecular Weight 177.20 g/mol
Molecular Formula C10H11NO2
XLogP32.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area42.2
Heavy Atom Count13
Formal Charge0
Complexity196
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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