CAS 111128-12-2

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Also known as: 2-[4-(bromomethyl)phenyl]propionic acid, Refchem:456428, 627-148-4, 111128-12-2, 2-(4-(bromomethyl)phenyl)propanoic acid, 2-[4-(bromomethyl)phenyl]propanoic acid

Molecular Formula

C₁₀H₁₁BrO₂

Molecular Weight

243.10 g/mol

InChI Key

QQXBRVQJMKBAOZ-UHFFFAOYSA-N

1 2D Structure

CAS 111128-12-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-[4-(bromomethyl)phenyl]propanoic acid

2.1.2 InChI

InChI=1S/C10H11BrO2/c1-7(10(12)13)9-4-2-8(6-11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)

2.1.3 InChI Key

QQXBRVQJMKBAOZ-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 2-[4-(bromomethyl)phenyl]propionic Acid

2. Refchem:456428

3. 627-148-4

4. 111128-12-2

5. 2-(4-(bromomethyl)phenyl)propanoic Acid

6. 2-[4-(bromomethyl)phenyl]propanoic Acid

7. 2-(4-bromomethyl)phenylpropionic Acid

8. Mfcd02093445

9. 2-(4-bromomethyl-phenyl)-propionic Acid

10. Bmppa

11. 4-(bromomethyl)hydratropic Acid

12. 4-(bromomethyl)-alpha-methylbenzeneacetic Acid; 2-[4-(bromomethyl)phenyl]propanoic Acid; 2-[p-(bromomethyl)phenyl]propionic Acid

13. Loxoprofen Intermediate

14. Schembl346789

15. Dtxsid10370064

16. 4-(1-carboxyethyl)benzyl Bromide

17. Bbl103414

18. Sbb064013

19. Stl557224

20. 2-(4-bromomethylphenyl)propionic Acid

21. Akos015889848

22. Cs-w012755

23. Gs-3022

24. 2-(4-(bromomethyl)phenyl)propanoicacid

25. 2-(4-bromomethylphenyl)-proprionic Acid

26. Ac-30317

27. Db-040954

28. B2101

29. 2-[4-(bromomethyl)phenyl]propionic Acid, 96%

30. En300-157261

31. 128b122

32. F226630

33. 2-[4-(bromomethyl)phenyl]propionic Acid(discontinued,see C4x-148850)

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁BrO₂
Molecular Weight	243.10 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	37.3
Heavy Atom Count	13
Formal Charge	0
Complexity	174
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

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