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CAS 18980-21-7
PharmaCompass
  • Chemistry
CAS 18980-21-7
Also known as: 18980-21-7, Phenol, 4-bromo-2-ethyl-, Brn 2413107, 4-brom-2-aethylphenol [german], 2-ethyl-4-bromophenol, Einecs 242-718-9
Molecular Formula
C8H9BrO
Molecular Weight
201.063  g/mol
InChI Key
MAAADQMBQYSOOG-UHFFFAOYSA-N

1 2D Structure

CAS 18980-21-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-bromo-2-ethylphenol
2.1.2 InChI
InChI=1S/C8H9BrO/c1-2-6-5-7(9)3-4-8(6)10/h3-5,10H,2H2,1H3
2.1.3 InChI Key
MAAADQMBQYSOOG-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CCC1=C(C=CC(=C1)Br)O
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 18980-21-7

2. Phenol, 4-bromo-2-ethyl-

3. Brn 2413107

4. 4-brom-2-aethylphenol [german]

5. 2-ethyl-4-bromophenol

6. Einecs 242-718-9

7. 4-brom-2-aethylphenol

8. 4-bromo-2-ethyl-phenol

9. Phenol,4-bromo-2-ethyl-

10. Ac1l3el8

11. Schembl82273

12. Ctk4e0220

13. Dtxsid10172409

14. Maaadqmbqysoog-uhfffaoysa-n

15. Molport-003-786-062

16. 4-bromo-2-ethylphenol, Aldrichcpr

17. Zinc5688567

18. Akos015949028

19. Mb00480

20. Mcule-4245736972

21. Tra0094584

22. Ak307824

23. (e)-2-(5-bromo-2-hydroxyphenyl) Ethane

24. Kb-240598

25. Ls-104097

26. Ft-0663730

27. J-012249

2.3 Create Date
2005-08-08
3 Chemical and Physical Properties
Molecular Weight 201.063 g/mol
Molecular Formula C8H9BrO
XLogP32.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass199.984 g/mol
Monoisotopic Mass199.984 g/mol
Topological Polar Surface Area20.2 A^2
Heavy Atom Count10
Formal Charge0
Complexity105
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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