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2D Structure
Also known as: 77123-56-9, (3-formylphenyl)acetylene, Ut20g3fw1k, Unii-ut20g3fw1k, Dtxsid50377991, Refchem:93879
Molecular Formula
C9H6O
Molecular Weight
130.14  g/mol
InChI Key
IGIUWNVGCVCNPV-UHFFFAOYSA-N
FDA UNII
UT20G3FW1K

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-ethynylbenzaldehyde
2.1.2 InChI
InChI=1S/C9H6O/c1-2-8-4-3-5-9(6-8)7-10/h1,3-7H
2.1.3 InChI Key
IGIUWNVGCVCNPV-UHFFFAOYSA-N
2.2 Other Identifiers
2.2.1 UNII
UT20G3FW1K
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 77123-56-9

2. (3-formylphenyl)acetylene

3. Ut20g3fw1k

4. Unii-ut20g3fw1k

5. Dtxsid50377991

6. Refchem:93879

7. Dtxcid30329019

8. 663-358-2

9. Mfcd06245349

10. Benzaldehyde, 3-ethynyl-

11. M-ethynylbenzaldehyde

12. 3-ethynyl-benzaldehyde

13. 3ethynylbenzaldehyde

14. 3-ethynylbenzaldehyde, 97%

15. Schembl577853

16. Schembl1666197

17. Schembl29569326

18. Igiuwnvgcvcnpv-uhfffaoysa-n

19. Stl558402

20. Akos000111536

21. Ab23573

22. Ac-5092

23. Fe12477

24. Ps-3047

25. Sy273914

26. Db-056175

27. Cs-0028345

28. F21254

29. En300-1725470

30. F311351

31. Z1201623414

2.4 Create Date
2005-07-19
3 Chemical and Physical Properties
Molecular Weight 130.14 g/mol
Molecular Formula C9H6O
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass Da
Monoisotopic Mass Da
Topological Polar Surface Area17.1
Heavy Atom Count10
Formal Charge0
Complexity163
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1