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CAS 66490-33-3

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CHEMISTRY

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Chemistry

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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

CAS 66490-33-3

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 Formula	C₈H₅ClS
Molecular Weight	168.64 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	167.9800490 g/mol
Monoisotopic Mass	167.9800490 g/mol
Topological Polar Surface Area	28.2 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	126
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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