CAS 881674-56-2

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Chemistry

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Also known as: 881674-56-2, 1h-pyrrole-3-carboxaldehyde, 5-(2-fluorophenyl)-, 5-(2-fluorophenyl)-1h-pyrrole-3-carboxaldehyde, Mfcd11875867, 5-(2-fluorophenyl)pyrrole-3-carbaldehyde, Ec 809-913-6

Molecular Formula

C₁₁H₈FNO

Molecular Weight

189.19 g/mol

InChI Key

MQULPEUCGKEHEG-UHFFFAOYSA-N

1 2D Structure

CAS 881674-56-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(2-fluorophenyl)-1H-pyrrole-3-carbaldehyde

2.1.2 InChI

InChI=1S/C11H8FNO/c12-10-4-2-1-3-9(10)11-5-8(7-14)6-13-11/h1-7,13H

2.1.3 InChI Key

MQULPEUCGKEHEG-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C(=C1)C2=CC(=CN2)C=O)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 881674-56-2

2. 1h-pyrrole-3-carboxaldehyde, 5-(2-fluorophenyl)-

3. 5-(2-fluorophenyl)-1h-pyrrole-3-carboxaldehyde

4. Mfcd11875867

5. 5-(2-fluorophenyl)pyrrole-3-carbaldehyde

6. Ec 809-913-6

7. C11h8fno

8. Schembl193886

9. Dtxsid501250112

10. Amy16479

11. Bcp09257

12. Zinc95933397

13. Akos022184942

14. Cs-w004473

15. Ds-3369

16. Sb17906

17. Ac-28753

18. Sy047488

19. 5-(2-fluorophenyl)pyrrole-3-carboxaldehyde

20. F1074

21. Ft-0701321

22. 5-(2-fluorophenyl)-1h-pyrrol-3-carboxaldehyde

23. 1h-pyrrole-3-carboxaldehyde,5-(2-fluorophenyl)-

2.3 Create Date

2010-10-11

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₈FNO
Molecular Weight	189.19 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	189.058992041 g/mol
Monoisotopic Mass	189.058992041 g/mol
Topological Polar Surface Area	32.9 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	210
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