CAS 29968-78-3

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Also known as: 29968-78-3, 4-nitrophenylethylamine hydrochloride, 4-nitrophenethylamine hcl, 2-(4-nitrophenyl)ethanamine hydrochloride, 2-(4-nitrophenyl)ethylamine hydrochloride, 4-nitrophenethylamine, hcl

Molecular Formula

C₈H₁₁ClN₂O₂

Molecular Weight

202.64 g/mol

InChI Key

JVMHULJEYUQYSH-UHFFFAOYSA-N

1 2D Structure

CAS 29968-78-3

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(4-nitrophenyl)ethanamine;hydrochloride

2.1.2 InChI

InChI=1S/C8H10N2O2.ClH/c9-6-5-7-1-3-8(4-2-7)10(11)12;/h1-4H,5-6,9H2;1H

2.1.3 InChI Key

JVMHULJEYUQYSH-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CCN)[N+](=O)[O-].Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 29968-78-3

2. 4-nitrophenylethylamine Hydrochloride

3. 4-nitrophenethylamine Hcl

4. 2-(4-nitrophenyl)ethanamine Hydrochloride

5. 2-(4-nitrophenyl)ethylamine Hydrochloride

6. 4-nitrophenethylamine, Hcl

7. 4-nitro-phenethylamine Hydrochloride

8. Benzeneethanamine, 4-nitro-, Monohydrochloride

9. 2-(4-nitrophenyl)ethanamine;hydrochloride

10. Mfcd00012900

11. 2-(4-nitrophenyl)ethylazanium Chloride

12. Mfcd03095044

13. P-nitrophenethylamine, Hydrochloride

14. 4-nitrophcnethylamine

15. 2-(4-nitrophenyl)ethan-1-amine Hydrochloride

16. Schembl115247

17. P-nitrophenethylamine Hydrochloride

18. P-nitrophenylethylamine Hcl

19. 4-nitrophenylethylaminehydrochloride

20. Act04225

21. Bcp10667

22. P-nitrophenylethylamine Hydrochloride

23. 4--nitrophenethylamine Hydrochloride

24. 4-nitrophenylethylamine?hydrochloride

25. Akos005259928

26. Sb36461

27. 4-nitrophenylethylamine Monohydrochloride

28. 4-nitrophenethylamine Hydrochloride, 95%

29. Ac-22485

30. As-14588

31. Sy021998

32. 2-(4-nitrophenyl)-ethylamine Hydrochloride

33. Db-001301

34. 2-(4-nitro-phenyl)-ethylamine Hydrochloride

35. Am20060602

36. Cs-0011439

37. Ft-0638895

38. N0648

39. 4-nitrophenethylamine Hydrochloride, Aldrichcpr

40. 2-(4-nitro-phenyl)-ethylamine Hydrochloride Salt

41. 968n783

42. Q-200504

2.3 Create Date

2005-07-19

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₁ClN₂O₂
Molecular Weight	202.64 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	202.0509053 g/mol
Monoisotopic Mass	202.0509053 g/mol
Topological Polar Surface Area	71.8 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	148
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	2