CAS 645-45-4

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Also known as: 3-phenylpropanoyl chloride, 645-45-4, Hydrocinnamoyl chloride, Benzenepropanoyl chloride, Dihydrocinnamoyl chloride, 3-phenylpropionic acid chloride

Molecular Formula

C₉H₉ClO

Molecular Weight

168.62 g/mol

InChI Key

MFEILWXBDBCWKF-UHFFFAOYSA-N

1 2D Structure

CAS 645-45-4

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-phenylpropanoyl chloride

2.1.2 InChI

InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

2.1.3 InChI Key

MFEILWXBDBCWKF-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC=C(C=C1)CCC(=O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 3-phenylpropanoyl Chloride

2. 645-45-4

3. Hydrocinnamoyl Chloride

4. Benzenepropanoyl Chloride

5. Dihydrocinnamoyl Chloride

6. 3-phenylpropionic Acid Chloride

7. Hydrocinnamoylchloride

8. Propionyl Chloride, 3-phenyl-

9. 3-phenyl Propionyl Chloride

10. Beta-phenylpropionyl Chloride

11. Nsc 2854

12. 3-phenylpropionyl Chloride, Tech Grade

13. .beta.-phenylpropanoyl Chloride

14. .beta.-phenylpropionyl Chloride

15. Mfcd00000748

16. Beta-phenylpropanoyl Chloride

17. Einecs 211-443-6

18. 3-phenylpropanoyl Chlovide

19. 3-phenyl-propionyl Chloride

20. 3-phenyl Propanoyl Chlovide

21. Brn 0742586

22. Ai3-18968

23. Ccris 8627

24. Phenylpropionylchloride

25. Phenylpropanoyl Chloride

26. Phenylpropionyl Chloride

27. Phenyl Propionyl Chloride

28. 3-phenyl Propanyl Chloride

29. 3-phenyl Propanoyl Chloride

30. 3-phenyl-propanoyl Chloride

31. Schembl5864

32. 4-09-00-01762 (beilstein Handbook Reference)

33. Beta-phenyl-propionyl Chloride

34. Hydrocinnamoyl Chloride, 98%

35. Beta-(phenyl)propionyl Chloride

36. Dtxsid4060947

37. 3-phenyl-propionic Acid Chloride

38. Mfeilwxbdbcwkf-uhfffaoysa-

39. Nsc2854

40. Nsc-2854

41. Str02170

42. Zinc1641183

43. Akos009156897

44. Bp-10954

45. Db-014323

46. Cs-0009936

47. Ft-0616349

48. H0696

49. A904959

50. W-104828

51. F2190-0118

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₉H₉ClO
Molecular Weight	168.62 g/mol
XLogP3	2.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	168.0341926 g/mol
Monoisotopic Mass	168.0341926 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	128
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