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CAS 66490-33-3 manufacturers and suppliers on PharmaCompass

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CAS 66490-33-3
Also known as: 66490-33-3, 4-chloro-1-benzothiophene, 4-chlorobenzothiophene, Benzo[b]thiophene, 4-chloro-, 4-chloro-benzo[b]thiophene, Chlorobenzo[b]thiophene
Molecular Formula
C8H5ClS
Molecular Weight
168.64  g/mol
InChI Key
YGYUMNQONHLLNC-UHFFFAOYSA-N

1 2D Structure

CAS 66490-33-3

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-chloro-1-benzothiophene
2.1.2 InChI
InChI=1S/C8H5ClS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H
2.1.3 InChI Key
YGYUMNQONHLLNC-UHFFFAOYSA-N
2.1.4 Canonical SMILES
C1=CC2=C(C=CS2)C(=C1)Cl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 66490-33-3

2. 4-chloro-1-benzothiophene

3. 4-chlorobenzothiophene

4. Benzo[b]thiophene, 4-chloro-

5. 4-chloro-benzo[b]thiophene

6. Chlorobenzo[b]thiophene

7. 4-chlorobenzo[b]-thiophene

8. Benzo[b]thiophene,4-chloro-

9. Schembl827532

10. Amy3599

11. Dtxsid70496350

12. Mfcd18451627

13. Zinc89195313

14. Akos027325155

15. Sb14697

16. Ac-29979

17. Da-39552

18. Ds-11597

19. Cs-0097337

20. Ft-0765292

21. D70776

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 168.64 g/mol
Molecular Formula C8H5ClS
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Exact Mass167.9800490 g/mol
Monoisotopic Mass167.9800490 g/mol
Topological Polar Surface Area28.2 Ų
Heavy Atom Count10
Formal Charge0
Complexity126
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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