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CAS 906673-45-8 manufacturers and suppliers on PharmaCompass

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CAS 906673-45-8
Also known as: 906673-45-8, 4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile, Sj3z4jse6c, 2-bromo-5-(4-cyanophenoxy)benzyl alcohol, Benzonitrile, 4-(4-bromo-3-(hydroxymethyl)phenoxy)-, Benzonitrile, 4-[4-bromo-3-(hydroxymethyl)phenoxy]-
Molecular Formula
C14H10BrNO2
Molecular Weight
304.14  g/mol
InChI Key
DAMOSKSUIVLOJT-UHFFFAOYSA-N
FDA UNII
SJ3Z4JSE6C

1 2D Structure

CAS 906673-45-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile
2.1.2 InChI
InChI=1S/C14H10BrNO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,17H,9H2
2.1.3 InChI Key
DAMOSKSUIVLOJT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC(=CC=C1C#N)OC2=CC(=C(C=C2)Br)CO
2.2 Other Identifiers
2.2.1 UNII
SJ3Z4JSE6C
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 906673-45-8

2. 4-[4-bromo-3-(hydroxymethyl)phenoxy]benzonitrile

3. Sj3z4jse6c

4. 2-bromo-5-(4-cyanophenoxy)benzyl Alcohol

5. Benzonitrile, 4-(4-bromo-3-(hydroxymethyl)phenoxy)-

6. Benzonitrile, 4-[4-bromo-3-(hydroxymethyl)phenoxy]-

7. Unii-sj3z4jse6c

8. Schembl595139

9. Amy40412

10. Cs-b0833

11. Mfcd12165918

12. Akos027324076

13. Zinc114176713

14. S10788

15. Ac-30608

16. Da-21536

17. Ds-11465

18. Bromo-3-(hydroxymethyl)phenoxy]benzonitrile

19. Ft-0704971

20. A858005

2.4 Create Date
2012-11-30
3 Chemical and Physical Properties
Molecular Weight 304.14 g/mol
Molecular Formula C14H10BrNO2
XLogP33
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass302.98949 g/mol
Monoisotopic Mass302.98949 g/mol
Topological Polar Surface Area53.2 Ų
Heavy Atom Count18
Formal Charge0
Complexity306
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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