CAS 96-98-0 manufacturers and suppliers on PharmaCompass

Chemistry

Click the arrow to open the dropdown
read-moreClick the button for full data set
Also known as: 96-98-0, 3-nitro-p-toluic acid, 3-nitro-4-methylbenzoic acid, Benzoic acid, 4-methyl-3-nitro-, 3-nitro-para-toluic acid, P-toluic acid, 3-nitro-
Molecular Formula
C8H7NO4
Molecular Weight
181.15  g/mol
InChI Key
BBEWSMNRCUXQRF-UHFFFAOYSA-N
FDA UNII
4SVO2C6KJ2

CAS 96-98-0
1 2D Structure

CAS 96-98-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
4-methyl-3-nitrobenzoic acid
2.1.2 InChI
InChI=1S/C8H7NO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3,(H,10,11)
2.1.3 InChI Key
BBEWSMNRCUXQRF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]
2.2 Other Identifiers
2.2.1 UNII
4SVO2C6KJ2
2.3 Synonyms
2.3.1 MeSH Synonyms

1. 4-methyl-3-nitro-benzoic Acid

2.3.2 Depositor-Supplied Synonyms

1. 96-98-0

2. 3-nitro-p-toluic Acid

3. 3-nitro-4-methylbenzoic Acid

4. Benzoic Acid, 4-methyl-3-nitro-

5. 3-nitro-para-toluic Acid

6. P-toluic Acid, 3-nitro-

7. M-nitro-p-toluic Acid

8. 4-methyl-3-nitro-benzoic Acid

9. 3-nitro-4-methyl Benzoic Acid

10. 4svo2c6kj2

11. Nsc-50659

12. 4-methyl-3-nitrobenzoicacid

13. Einecs 202-549-3

14. Mfcd00007174

15. Nsc 50659

16. Nsc50659

17. 4-methyl-3-nitro Benzoic Acid

18. Dsstox_cid_5642

19. Unii-4svo2c6kj2

20. Ec 202-549-3

21. Dsstox_rid_77867

22. Dsstox_gsid_25642

23. Oprea1_315455

24. Mls002152889

25. Schembl177231

26. 3-nitro-4- Methylbenzoic Aicd

27. Chembl1488599

28. Dtxsid6025642

29. Bbewsmnrcuxqrf-uhfffaoysa-

30. Hms3039p06

31. Zinc120501

32. Act07533

33. Bcp24478

34. Tox21_201069

35. Stk358776

36. 4-methyl-3-nitrobenzoic Acid, 99%

37. Akos000120551

38. Akos023769640

39. Ac-3037

40. Cas-96-98-0

41. Methyl-3-nitrobenzoic Acid, 4-

42. Ncgc00091412-01

43. Ncgc00091412-02

44. Ncgc00258622-01

45. As-11011

46. Smr001224501

47. Db-003966

48. Am20060762

49. Cs-0039942

50. Ft-0619037

51. M0950

52. M-4217

53. Ae-562/40723402

54. F3095-3211

2.4 Create Date
2005-03-26
3 Chemical and Physical Properties
Molecular Weight 181.15 g/mol
Molecular Formula C8H7NO4
XLogP31.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass181.03750770 g/mol
Monoisotopic Mass181.03750770 g/mol
Topological Polar Surface Area83.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity223
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

Upload your portfolio for free, ask us
Ask Us for Pharmaceutical Supplier and Partner
Ask Us, Find A Supplier / Partner
No Commissions, No Strings Attached, Get Connected for FREE

What are you looking for?

How can we help you?

The request can't be empty

Please read our Privacy Policy carefully

You must agree to the privacy policy

The name can't be empty
The company can't be empty.
The email can't be empty Please enter a valid email.
The mobile can't be empty