CAS 7697-28-1

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Also known as: 7697-28-1, 4-bromo-m-toluic acid, 3-methyl-4-bromobenzoic acid, 4-bromo-3-methyl-benzoic acid, 4-bromo-3-methylbenzoicacid, Benzoic acid, 4-bromo-3-methyl-

Molecular Formula

C₈H₇BrO₂

Molecular Weight

215.04 g/mol

InChI Key

KWVXDZLVCISXIB-UHFFFAOYSA-N

FDA UNII

B77W8W6R4Q

1 2D Structure

CAS 7697-28-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-3-methylbenzoic acid

2.1.2 InChI

InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)

2.1.3 InChI Key

KWVXDZLVCISXIB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)C(=O)O)Br

2.2 Other Identifiers

2.2.1 UNII

B77W8W6R4Q

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 7697-28-1

2. 4-bromo-m-toluic Acid

3. 3-methyl-4-bromobenzoic Acid

4. 4-bromo-3-methyl-benzoic Acid

5. 4-bromo-3-methylbenzoicacid

6. Benzoic Acid, 4-bromo-3-methyl-

7. Mfcd00039526

8. B77w8w6r4q

9. 4-bromo-3-methyl Benzoic Acid

10. Einecs 231-713-7

11. 4bromo-3-methylbenzoic Acid

12. Unii-b77w8w6r4q

13. 4-bromo-5-methylbenzoic Acid

14. Schembl141936

15. Dtxsid20227752

16. Zinc403510

17. Act08090

18. Bcp24563

19. Str06302

20. 4-bromo-3-methylbenzoic Acid, 97%

21. 4-bromo-3-methylbenzenecarboxylic Acid

22. Akos000298678

23. Ac-3917

24. Cs-w002178

25. Ps-7946

26. Bp-10001

27. Sy005296

28. Db-005338

29. Am20060120

30. B3113

31. Ft-0600920

32. 697b281

33. W-104331

34. Q27451078

35. Z1696832265

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₇BrO₂
Molecular Weight	215.04 g/mol
XLogP3	3.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	213.96294 g/mol
Monoisotopic Mass	213.96294 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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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