CAS 18980-21-7

1 2D Structure

2D Structure

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. 2-ethyl-4-bromophenol

4. Mfcd00055489

5. Brn 2413107

6. 4-brom-2-aethylphenol [german]

7. 4-brom-2-aethylphenol

8. Einecs 242-718-9

9. 4-bromo-2-ethyl-phenol

10. Schembl82273

11. Dtxsid10172409

12. 4-bromo-2-ethylphenol, Aldrichcpr

13. Zinc5688567

14. Akos015949028

15. Mb00480

16. As-76346

17. Da-39939

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

19. Ft-0663730

20. D94596

21. J-012249

2.3 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₉BrO
Molecular Weight	201.06 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	199.98368 g/mol
Monoisotopic Mass	199.98368 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	105
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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