CAS 4870-65-9

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Also known as: 2-bromo-2-phenylacetic acid, 4870-65-9, Bromo(phenyl)acetic acid, Bromophenylacetic acid, .alpha.-bromophenylacetic acid, Bromo-phenylacetic acid

Molecular Formula

C₈H₇BrO₂

Molecular Weight

215.04 g/mol

InChI Key

WAKFRZBXTKUFIW-UHFFFAOYSA-N

1 2D Structure

CAS 4870-65-9

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-bromo-2-phenylacetic acid

2.1.2 InChI

InChI=1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)

2.1.3 InChI Key

WAKFRZBXTKUFIW-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(C(=O)O)Br

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-bromo-2-phenylacetic Acid

2. 4870-65-9

3. Bromo(phenyl)acetic Acid

4. Bromophenylacetic Acid

5. .alpha.-bromophenylacetic Acid

6. Bromo-phenylacetic Acid

7. Dl-.alpha.-bromophenylacetic Acid

8. Benzeneacetic Acid, .alpha.-bromo-

9. Einecs 225-477-4

10. Bromo(phenyl)aceticacid

11. Bromo (phenyl)aceticacid

12. Bromo-phenyl-acetic Acid

13. Bromo (phenyl)acetic Acid

14. Alpha-bromphenylacetic Acid

15. Bromo(phenyl)acetic Acid #

16. Alpha-bromophenyl Acetic Acid

17. Schembl234580

18. A-bromophenylacetic Acid, Pract.

19. Dtxsid401314228

20. Alpha-bromo-alpha-phenylacetic Acid

21. Alpha-bromophenylacetic Acid, 98%

22. Nsc59241

23. Mfcd00004206

24. Nsc 59241

25. Nsc-59241

26. Stl191471

27. Akos005067634

28. Db-020592

29. Am20060635

30. B0984

31. Ns00015781

32. En300-110722

33. W-106044

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇BrO₂
Molecular Weight	215.04 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	37.3
Heavy Atom Count	11
Formal Charge	0
Complexity	141
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1