CAS 394-67-2

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1 End Use APIs
7 Related Intermediates

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Also known as: 394-67-2, Isoquinoline, 4-fluoro-, 4-fluoro-isoquinoline, 4-fluoranylisoquinoline, Mfcd06656128, Schembl998807

Molecular Formula

C₉H₆FN

Molecular Weight

147.15 g/mol

InChI Key

VFFQGPWQVYUFLV-UHFFFAOYSA-N

1 2D Structure

CAS 394-67-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-fluoroisoquinoline

2.1.2 InChI

InChI=1S/C9H6FN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H

2.1.3 InChI Key

VFFQGPWQVYUFLV-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C2C(=C1)C=NC=C2F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 394-67-2

2. Isoquinoline, 4-fluoro-

3. 4-fluoro-isoquinoline

4. 4-fluoranylisoquinoline

5. Mfcd06656128

6. Schembl998807

7. Dtxsid80348836

8. Zinc14989389

9. Akos006294594

10. Ds-10169

11. Sy027896

12. Db-069817

13. Cs-0044001

14. F1057

15. Ft-0692483

16. A824559

2.3 Create Date

2006-01-25

3 Chemical and Physical Properties

Molecular Formula	C₉H₆FN
Molecular Weight	147.15 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	0
Exact Mass	147.048427358 g/mol
Monoisotopic Mass	147.048427358 g/mol
Topological Polar Surface Area	12.9 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	138
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