CAS 129101-37-7

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2 End Use APIs
31 Related Intermediates

Chemistry

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Also known as: 129101-37-7, (r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylic acid, (r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylicacid, (2r)-6-fluoro-3,4-dihydro-2h-chromene-2-carboxylic acid, Schembl1737016, Dtxsid101189254

Molecular Formula

C₁₀H₉FO₃

Molecular Weight

196.17 g/mol

InChI Key

ZNJANLXCXMVFFI-SECBINFHSA-N

1 2D Structure

CAS 129101-37-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-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-/m1/s1

2.1.3 InChI Key

ZNJANLXCXMVFFI-SECBINFHSA-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. 129101-37-7

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

3. (r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2-carboxylicacid

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

5. Schembl1737016

6. Dtxsid101189254

7. 2h-1-benzopyran-2-carboxylic Acid, 6-fluoro-3,4-dihydro-, (2r)-

8. Mfcd09955074

9. Zb1813

10. Zinc19616003

11. (r)-6-fluorochroman-2-carboxylicacid

12. Akos006314748

13. (r)-6-fluorochromane-2-carboxylic Acid

14. Ds-17355

15. Cs-0042549

16. J3.501.654f

17. C13555

18. 101f377

19. A925240

20. (2r)-6-fluoro-3,4-dihydro-2h-1-benzopyran-2beta-carboxylic Acid

21. (2r)-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