CAS 906673-45-8

1 2D Structure

2D Structure

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 Formula	C₁₄H₁₀BrNO₂
Molecular Weight	304.14 g/mol
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	302.98949 g/mol
Monoisotopic Mass	302.98949 g/mol
Topological Polar Surface Area	53.2 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	306
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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