CAS 36854-57-6

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Also known as: 36854-57-6, 2-phenylbutanoyl chloride, 2-phenylbutyrylchloride, 2-ethyl-2-phenylacetyl chloride, Butyryl chloride, 2-phenyl-, Einecs 253-241-0

Molecular Formula

C₁₀H₁₁ClO

Molecular Weight

182.64 g/mol

InChI Key

QGXMHCMPIAYMGT-UHFFFAOYSA-N

1 2D Structure

CAS 36854-57-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-phenylbutanoyl chloride

2.1.2 InChI

InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

2.1.3 InChI Key

QGXMHCMPIAYMGT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 36854-57-6

2. 2-phenylbutanoyl Chloride

3. 2-phenylbutyrylchloride

4. 2-ethyl-2-phenylacetyl Chloride

5. Butyryl Chloride, 2-phenyl-

6. Einecs 253-241-0

7. 2-phenyl Butyryl Chloride

8. 2-phenyl-butyryl Chloride

9. Schembl582647

10. .alpha.-phenylbutyryl Chloride

11. Alpha-ethyl-benzeneacetyl Chloride

12. Ec 253-241-0

13. Ac1l3zwu

14. Ac1q2rvm

15. 2-phenyl-mutanoyl Chloride

16. Ac1q3g3w

17. Sbb067924

18. 2-phenyl-2-ethylacetyl Chloride

19. 2-phenylbutyryl Chloride, 98%

20. Alpha-ethylbenzeneacetyl Chloride

21. Qgxmhcmpiaymgt-uhfffaoysa-

22. Dtxsid201308142

23. Nsc86133

24. Ccg-40544

25. Geo-03394

26. Mfcd00018811

27. Nsc 86133

28. Nsc-86133

29. Akos009157874

30. Benzeneacetyl Chloride, .alpha.-ethyl-

31. Alpha-phenyl-alpha-ethyl Acetyl Chloride

32. As-46729

33. Db-049020

34. Ft-0613330

35. P1665

36. F10305

37. A823406

38. F2190-0116

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₀H₁₁ClO
Molecular Weight	182.64 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	3
Exact Mass	182.0498427 g/mol
Monoisotopic Mass	182.0498427 g/mol
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	150
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1