CAS 110931-77-6

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Also known as: 110931-77-6, 4-(2,4-difluorophenyl)-4-oxobutyric acid, 3-(2,4-difluorobenzoyl)propionic acid, 3-(2',4'-difluorobenzoyl)propionic acid, Mfcd00143016, 4-(2,4-difluorophenyl)-4-oxobutanoicacid

Molecular Formula

C₁₀H₈F₂O₃

Molecular Weight

214.16 g/mol

InChI Key

OKYUHFSCTFNDFB-UHFFFAOYSA-N

1 2D Structure

CAS 110931-77-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(2,4-difluorophenyl)-4-oxobutanoic acid

2.1.2 InChI

InChI=1S/C10H8F2O3/c11-6-1-2-7(8(12)5-6)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)

2.1.3 InChI Key

OKYUHFSCTFNDFB-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=C(C=C1F)F)C(=O)CCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 110931-77-6

2. 4-(2,4-difluorophenyl)-4-oxobutyric Acid

3. 3-(2,4-difluorobenzoyl)propionic Acid

4. 3-(2',4'-difluorobenzoyl)propionic Acid

5. Mfcd00143016

6. 4-(2,4-difluorophenyl)-4-oxobutanoicacid

7. Schembl3527017

8. Posaconazole Related Compound 1

9. Dtxsid00378877

10. Zinc2512396

11. Ab3648

12. Akos000156915

13. As-65009

14. Db-028590

15. Cs-0130721

16. D4585

17. Ft-0657787

18. 4-(2,4-difluorophenyl);-4-oxobutanoic Acid

19. En300-50232

20. 3-(perfluorooctyl)-2-hydroxypropylacrylate

21. 931d776

22. A802269

23. Z607822476

24. 4-[2,4-bis(fluoranyl)phenyl]-4-oxidanylidene-butanoic Acid

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₈F₂O₃
Molecular Weight	214.16 g/mol
XLogP3	1.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	214.04415044 g/mol
Monoisotopic Mass	214.04415044 g/mol
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	255
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