CAS 906673-54-9

1 2D Structure

CAS 906673-54-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(4-bromo-3-formylphenoxy)benzonitrile

2.1.2 InChI

InChI=1S/C14H8BrNO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,9H

2.1.3 InChI Key

IEHZPKWXBVTRRG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)Br)C=O

2.2 Other Identifiers

2.2.1 UNII

GES8YN7RZC

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 906673-54-9

2. Ges8yn7rzc

3. 4-(4-bromo-3-formyl-phenoxy)-benzonitrile

4. Benzonitrile, 4-(4-bromo-3-formylphenoxy)-

5. Unii-ges8yn7rzc

6. Schembl18809237

7. Dtxsid901021147

8. Bcp24263

9. Mfcd23131224

10. Zb1805

11. Akos027324075

12. Zinc504454863

13. S10789

14. Ac-30403

15. Da-22598

16. Ds-11464

17. Cs-0011251

18. Ft-0700763

19. A857713

20. A1-03609

21. 4-(4-bromo-3-formyl-phenoxy)-benzonitrile;4-(4-bromo-3-formylphenoxy)benzonitrile

2.4 Create Date

2016-05-17

3 Chemical and Physical Properties

Molecular Formula	C₁₄H₈BrNO₂
Molecular Weight	302.12 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	300.97384 g/mol
Monoisotopic Mass	300.97384 g/mol
Topological Polar Surface Area	50.1 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	330
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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