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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 25629-50-9, 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride, 4-isoxazolecarbonyl chloride, 3-(2-chlorophenyl)-5-methyl-, Nsc 81237, 3-(2-chlorophenyl)-5-methylisoxazole-4-carbonylchloride, 3-(o-chlorophenyl)-5-methyl-4-isoxazole carbonylchloride

Molecular Formula

C₁₁H₇Cl₂NO₂

Molecular Weight

256.08 g/mol

InChI Key

BPDBLWKFVXHGFT-UHFFFAOYSA-N

1 2D Structure

3-2-Chlorophenyl-5-Methylisoxazole-4-Carbonyl Chloride

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl chloride

2.1.2 InChI

InChI=1S/C11H7Cl2NO2/c1-6-9(11(13)15)10(14-16-6)7-4-2-3-5-8(7)12/h2-5H,1H3

2.1.3 InChI Key

BPDBLWKFVXHGFT-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=C(C(=NO1)C2=CC=CC=C2Cl)C(=O)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 25629-50-9

2. 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl Chloride

3. 4-isoxazolecarbonyl Chloride, 3-(2-chlorophenyl)-5-methyl-

4. Nsc 81237

5. 3-(2-chlorophenyl)-5-methylisoxazole-4-carbonylchloride

6. 3-(o-chlorophenyl)-5-methyl-4-isoxazole Carbonylchloride

7. 4-isoxazolecarbonyl Chloride, 3-(o-chlorophenyl)-5-methyl-

8. 3-(2-chlorophenyl)-5-methyl-4-isoxazolecarbonyl Chloride

9. Cimic Chloride

10. Nsc81237

11. Einecs 247-137-4

12. Schembl315858

13. Dtxsid60865238

14. Albb-021303

15. Zinc1574328

16. Bbl027862

17. Mfcd00020811

18. Nsc-81237

19. Stl382081

20. Akos009031100

21. Ncgc00253746-01

22. As-12221

23. Bp-10168

24. Db-046741

25. Ft-0613545

26. A817931

27. Sr-01000945031

28. Sr-01000945031-1

29. W-107231

30. F2190-0126

31. 3-(2-?hlorophenyl)-5-methylisoxazole-4-carbonyl Chloride

32. 3-(o-chlorophenyl)-5-methylisoxazole-4-carbonyl Chloride

33. 3-(2-chlorophenyl)-5-methyl-3-phenyl-4-chlorocarbonyl Isoxazole

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₁₁H₇Cl₂NO₂
Molecular Weight	256.08 g/mol
XLogP3	3.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	254.9853839 g/mol
Monoisotopic Mass	254.9853839 g/mol
Topological Polar Surface Area	43.1 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	275
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