CAS 814-68-6

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Also known as: Acrylyl chloride, 814-68-6, 2-propenoyl chloride, Propenoyl chloride, Prop-2-enoyl chloride, Acrylic acid chloride

Molecular Formula

C₃H₃ClO

Molecular Weight

90.51 g/mol

InChI Key

HFBMWMNUJJDEQZ-UHFFFAOYSA-N

FDA UNII

8K23O56TG5

1 2D Structure

CAS 814-68-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

prop-2-enoyl chloride

2.1.2 InChI

InChI=1S/C3H3ClO/c1-2-3(4)5/h2H,1H2

2.1.3 InChI Key

HFBMWMNUJJDEQZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C=CC(=O)Cl

2.2 Other Identifiers

2.2.1 UNII

8K23O56TG5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Acrylyl Chloride

2. 814-68-6

3. 2-propenoyl Chloride

4. Propenoyl Chloride

5. Prop-2-enoyl Chloride

6. Acrylic Acid Chloride

7. Acryloylchloride

8. Chlorid Kyseliny Akrylove

9. 8k23o56tg5

10. Nsc-93770

11. Acrylic Acid Chloride; Acrylyl Chloride; Nsc 93770; Propenoyl Chloride

12. Hsdb 6330

13. Chlorid Kyseliny Akrylove [czech]

14. Einecs 212-399-0

15. Nsc 93770

16. Acryloylchlorid

17. Brn 0635744

18. Acryl Chloride

19. Unii-8k23o56tg5

20. Acrylic Chloride

21. Acryloyl Chlorid

22. Acryloyl Choride

23. Chlorohydroxyallene

24. Mfcd00000731

25. Wln: Gv1u1

26. Acrylyl Chloride [hsdb]

27. Dtxsid1061150

28. Hfbmwmnujjdeqz-uhfffaoysa-

29. Amy18873

30. Bcp06212

31. Nsc93770

32. Zinc1609475

33. Akos009031459

34. Gs-3769

35. Bp-30255

36. Bp-31001

37. Db-024470

38. A0147

39. Ft-0621885

40. Acryloyl Chloride, Purum, >=96.0% (hplc)

41. 814a686

42. A801564

43. A840137

44. Q4676582

45. F1905-7140

46. Acryloyl Chloride, 97.0%, Contains <210 Ppm Mehq As Stabilizer

47. Acryloyl Chloride, >=97%, Contains ~400 Ppm Phenothiazine As Stabilizer

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₃H₃ClO
Molecular Weight	90.51 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	89.9872424 g/mol
Monoisotopic Mass	89.9872424 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	5
Formal Charge	0
Complexity	57.9
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

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