CAS 21172-41-8

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Also known as: 21172-41-8, 3-(3-(trifluoromethyl)phenyl)propanal, 3-[3-(trifluoromethyl)phenyl]propanal, Dtxsid00461591, Dtxcid30412410, 606-717-0

Molecular Formula

C₁₀H₉F₃O

Molecular Weight

202.17 g/mol

InChI Key

APCCHYPQHODSBD-UHFFFAOYSA-N

1 2D Structure

CAS 21172-41-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[3-(trifluoromethyl)phenyl]propanal

2.1.2 InChI

InChI=1S/C10H9F3O/c11-10(12,13)9-5-1-3-8(7-9)4-2-6-14/h1,3,5-7H,2,4H2

2.1.3 InChI Key

APCCHYPQHODSBD-UHFFFAOYSA-N

2.2 Synonyms

2.2.1 MeSH Synonyms

1. (none)

2.2.2 Depositor-Supplied Synonyms

1. 21172-41-8

2. 3-(3-(trifluoromethyl)phenyl)propanal

3. 3-[3-(trifluoromethyl)phenyl]propanal

4. Dtxsid00461591

5. Dtxcid30412410

6. 606-717-0

7. 3-(3-trifluoromethyl-phenyl)-propionaldehyde

8. Mfcd07772918

9. 3-(3-trifluoromethylphenyl)propionaldehyde

10. Benzenepropanal, 3-(trifluoromethyl)-

11. 3-[3-(trifluoromethyl)phenyl]propionaldehyde

12. Schembl66607

13. Schembl5541700

14. 3-(3-trifluoromethylphenyl)propanal

15. Bcp04289

16. Cs-b0224

17. Akos011897726

18. Ab42281

19. Ac-29727

20. As-18203

21. Sy107576

22. Db-028793

23. 3-[3-(trifluoromethyl)phenyl]-propionaldehyde

24. En300-1932868

25. 3-[3-(trifluoromethyl)phenyl]propionaldehyde, 3-[3-(trifluoromethyl)phenyl]propaldehyde, 3-(3-oxoprop-1-yl)benzotrifluoride

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₉F₃O
Molecular Weight	202.17 g/mol
XLogP3	2.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	Da
Monoisotopic Mass	Da
Topological Polar Surface Area	17.1
Heavy Atom Count	14
Formal Charge	0
Complexity	188
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