CAS 21962-45-8

1 2D Structure

CAS 21962-45-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-formyl-3-methoxybenzonitrile

2.1.2 InChI

InChI=1S/C9H7NO2/c1-12-9-4-7(5-10)2-3-8(9)6-11/h2-4,6H,1H3

2.1.3 InChI Key

ZXENVSJZOHXCKL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

COC1=C(C=CC(=C1)C#N)C=O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 21962-45-8

2. 4-cyano-2-methoxybenzaldehyde

3. 2-methoxy-4-cyanobenzaldehyde

4. 4-cyaon-2-methoxybenzaldehyde

5. 4-formyl-3-methoxy-benzonitrile

6. Mfcd07779491

7. Schembl1398327

8. Dtxsid20586553

9. Cl8346

10. Akos006228725

11. Cs-w018926

12. As-18816

13. Sy038704

14. 4-cyano-2-methoxybenzaldehyde, Aldrichcpr

15. Db-045735

16. A4705

17. Am20030364

18. Ns00005013

19. Ec 804-777-4

20. En300-6414075

21. Z1198174338

2.3 Create Date

2007-08-09

3 Chemical and Physical Properties

Molecular Formula	C₉H₇NO₂
Molecular Weight	161.16 g/mol
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	50.1
Heavy Atom Count	12
Formal Charge	0
Complexity	206
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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