CAS 129101-36-6

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Also known as: 129101-36-6, (s)-6-fluorochroman-2-carboxylic acid, (s)-6-fluorochromane-2-carboxylic acid, (2s)-6-fluoro-3,4-dihydro-2h-chromene-2-carboxylic acid, (s)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic acid, (s)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2alpha-carboxylic acid

Molecular Formula

C₁₀H₉FO₃

Molecular Weight

196.17 g/mol

InChI Key

ZNJANLXCXMVFFI-VIFPVBQESA-N

1 2D Structure

CAS 129101-36-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid

2.1.2 InChI

InChI=1S/C10H9FO3/c11-7-2-4-8-6(5-7)1-3-9(14-8)10(12)13/h2,4-5,9H,1,3H2,(H,12,13)/t9-/m0/s1

2.1.3 InChI Key

ZNJANLXCXMVFFI-VIFPVBQESA-N

2.1.4 Canonical SMILES

C1CC2=C(C=CC(=C2)F)OC1C(=O)O

2.1.5 Isomeric SMILES

C1CC2=C(C=CC(=C2)F)O[C@@H]1C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 129101-36-6

2. (s)-6-fluorochroman-2-carboxylic Acid

3. (s)-6-fluorochromane-2-carboxylic Acid

4. (2s)-6-fluoro-3,4-dihydro-2h-chromene-2-carboxylic Acid

5. (s)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic Acid

6. (s)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2alpha-carboxylic Acid

7. Schembl1735559

8. Dtxsid401188605

9. Mfcd20487794

10. Zb1814

11. Zinc20357951

12. (s)-6-fluorochroman-2-carboxylicacid

13. Cs-16688

14. Ts-02773

15. Cs-0102190

16. D76282

17. (2s)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic Acid

2.3 Create Date

2009-05-28

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉FO₃
Molecular Weight	196.17 g/mol
XLogP3	2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	196.05357231 g/mol
Monoisotopic Mass	196.05357231 g/mol
Topological Polar Surface Area	46.5 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	231
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1