CAS 37742-98-6

1 2D Structure

CAS 37742-98-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromo-2,2-diphenylbutanoic acid

2.1.2 InChI

InChI=1S/C16H15BrO2/c17-12-11-16(15(18)19,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10H,11-12H2,(H,18,19)

2.1.3 InChI Key

GFIYIIRFIODLLU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)C(CCBr)(C2=CC=CC=C2)C(=O)O

2.2 Other Identifiers

2.2.1 UNII

NA0ATV0SQD

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 37742-98-6

2. 4-bromo-2,2-diphenylbutanoic Acid

3. 4-bromo-2,2-diphenylbutyricacid

4. Na0atv0sqd

5. 37742-12-4

6. Benzeneacetic Acid, A-(2-bromoethyl)-a-phenyl-

7. Einecs 253-648-3

8. Unii-na0atv0sqd

9. Schembl395172

10. Dtxsid20191181

11. 4-bromo-2,2-diphenyl-butyric Acid

12. Zinc2379642

13. Bbl103969

14. Mfcd01321300

15. Stl557779

16. Akos005254450

17. 4-bromanyl-2,2-diphenyl-butanoic Acid

18. Ds-0940

19. Ac-13030

20. Db-049185

21. B3597

22. Ft-0617728

23. Ft-0660926

24. O11168

25. 742b986

26. A823850

27. Sr-01000944698

28. Alpha-(2-bromoethyl)-alpha-phenylbenzeneacetic Acid

29. Sr-01000944698-1

30. W-106518

2.4 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₆H₁₅BrO₂
Molecular Weight	319.19 g/mol
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	318.02554 g/mol
Monoisotopic Mass	318.02554 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	273
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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CAS 37742-98-6

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