CAS 133238-87-6

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CHEMISTRY

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BUILDING BLOCK

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3 End Use APIs
19 Related Intermediates

Chemistry

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Also known as: 133238-87-6, 2-butyl-5-nitro-1-benzofuran, 2-n-butyl-5-nitrobenzofuran, Benzofuran, 2-butyl-5-nitro-, Mfcd14525624, 2-butyl-5-nitro-benzofuran

Molecular Formula

C₁₂H₁₃NO₃

Molecular Weight

219.24 g/mol

InChI Key

XGAJABPTUOLUAE-UHFFFAOYSA-N

1 2D Structure

CAS 133238-87-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-butyl-5-nitro-1-benzofuran

2.1.2 InChI

InChI=1S/C12H13NO3/c1-2-3-4-11-8-9-7-10(13(14)15)5-6-12(9)16-11/h5-8H,2-4H2,1H3

2.1.3 InChI Key

XGAJABPTUOLUAE-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCCC1=CC2=C(O1)C=CC(=C2)[N+](=O)[O-]

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 133238-87-6

2. 2-butyl-5-nitro-1-benzofuran

3. 2-n-butyl-5-nitrobenzofuran

4. Benzofuran, 2-butyl-5-nitro-

5. Mfcd14525624

6. 2-butyl-5-nitro-benzofuran

7. 2-(n-butyl)-5-nitrobenzofuran

8. 5-nitro-2-butylbenzofuran

9. Schembl282766

10. Schembl422399

11. 2-n-butyl 5-nitro Benzofuran

12. 2-n-butyl-5-nitro-benzofuran

13. Dtxsid40431576

14. Act08507

15. Amy40884

16. Bcp14687

17. Cs-m0180

18. Cl4551

19. Zinc33978886

20. Akos015901846

21. Gs-0917

22. Ac-25775

23. Sy033753

24. Db-062962

25. Ft-0664147

26. 525b624

27. A847412

28. J-006335

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₃NO₃
Molecular Weight	219.24 g/mol
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	3
Exact Mass	219.08954328 g/mol
Monoisotopic Mass	219.08954328 g/mol
Topological Polar Surface Area	59 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	251
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