CAS 13633-25-5

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Also known as: 13633-25-5, (4-bromobutyl)benzene, 4-phenylbutyl bromide, 4-bromobutylbenzene, 4-phenyl 1-butyl bromide, Benzene, (4-bromobutyl)-

Molecular Formula

C₁₀H₁₃Br

Molecular Weight

213.11 g/mol

InChI Key

XPBQQAHIVODAIC-UHFFFAOYSA-N

1 2D Structure

CAS 13633-25-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-bromobutylbenzene

2.1.2 InChI

InChI=1S/C10H13Br/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

2.1.3 InChI Key

XPBQQAHIVODAIC-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CCCCBr

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 13633-25-5

2. (4-bromobutyl)benzene

3. 4-phenylbutyl Bromide

4. 4-bromobutylbenzene

5. 4-phenyl 1-butyl Bromide

6. Benzene, (4-bromobutyl)-

7. 4-phenyl-1-bromobutane

8. Benzene, (bromobutyl)-

9. 1-bromo-4-phenyl-butane

10. Mfcd00154988

11. 4-phenyl-1-butyl Bromide

12. 4-phenylbutylbromide

13. Nsc89816

14. 4-bromo-butylbenzene

15. 4-phenyl-butylbromide

16. (4-bromobutyl) Benzene

17. 1-phenyl-4-bromobutane

18. (4-bromo-butyl)-benzene

19. 4-phenyl-1-bromo Butane

20. 4-bromo-1-phenyl Butane

21. Nciopen2_006323

22. Schembl80789

23. Dtxsid10293481

24. Act04260

25. Amy28672

26. Bcp10383

27. Zinc1575647

28. Nsc-89816

29. Akos005259918

30. Ab87751

31. Cs-w014977

32. Ac-16206

33. As-12984

34. Sy036816

35. Db-042339

36. 1-bromo-4-phenylbutane, >=95.0% (gc)

37. Ft-0607515

38. P1388

39. A25194

40. 633b255

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₃Br
Molecular Weight	213.11 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	0
Rotatable Bond Count	4
Exact Mass	212.02006 g/mol
Monoisotopic Mass	212.02006 g/mol
Topological Polar Surface Area	0 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	84.9
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