CAS 220352-36-3

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Chemistry

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Also known as: 220352-36-3, (1r,2r)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid, Trans-2-(3,4-difluoro-phenyl)-cyclopropanecarboxylic acid, 1006614-50-1, Trans-2-(3,4-difluorophenyl)cyclopropanecarboxylic acid, (1r,2r)-2-(3,4-difluorophenyl)-cyclopropanecarboxylic acid

Molecular Formula

C₁₀H₈F₂O₂

Molecular Weight

198.17 g/mol

InChI Key

CSLVZAGSOJLXCT-NKWVEPMBSA-N

1 2D Structure

CAS 220352-36-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1R,2R)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic acid

2.1.2 InChI

InChI=1S/C10H8F2O2/c11-8-2-1-5(3-9(8)12)6-4-7(6)10(13)14/h1-3,6-7H,4H2,(H,13,14)/t6-,7+/m0/s1

2.1.3 InChI Key

CSLVZAGSOJLXCT-NKWVEPMBSA-N

2.1.4 Canonical SMILES

C1C(C1C(=O)O)C2=CC(=C(C=C2)F)F

2.1.5 Isomeric SMILES

C1[C@H]([C@@H]1C(=O)O)C2=CC(=C(C=C2)F)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 220352-36-3

2. (1r,2r)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic Acid

3. Trans-2-(3,4-difluoro-phenyl)-cyclopropanecarboxylic Acid

4. 1006614-50-1

5. Trans-2-(3,4-difluorophenyl)cyclopropanecarboxylic Acid

6. (1r,2r)-2-(3,4-difluorophenyl)-cyclopropanecarboxylic Acid

7. Mfcd22201080

8. Schembl248384

9. Amy3283

10. Dtxsid60431457

11. Cs-m1813

12. Cyclopropanecarboxylic Acid, 2-(3,4-difluorophenyl)-, (1r,2r)-

13. Ac9689

14. Akos016844814

15. Cs-14545

16. En300-1655713

17. Trans-2-(3,4-difluorophenyl)cyclopropanecarboxylicacid

18. Z2307311644

19. (1r,2r)-2-(3,4-difluorophenyl) Cyclopropane Carboxylic Acid

20. (1r,2r)-2-(3,4-difluorophenyl)-1-cyclopropanecarboxylic Acid

21. (1r,2r)-2-(3,4-difluorophenyl)cyclopropane Carboxylic Acid

22. Rac-(1r,2r)-2-(3,4-difluorophenyl)cyclopropane-1-carboxylic Acid

23. (1r,2s)-2-(3,4-difluorophenyl)cyclopropanaminium (2r)hydroxy(phenyl)ethanoate

2.3 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₈F₂O₂
Molecular Weight	198.17 g/mol
XLogP3	1.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	37.3
Heavy Atom Count	14
Formal Charge	0
Complexity	244
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1