CAS 3970-35-2

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Also known as: 3970-35-2, Benzoic acid, 2-chloro-3-nitro-, 2-chloro-3-nitrobenzoicacid, 2-chloro-3-nitro-benzoic acid, Mfcd00007069, 2-chloro-3-carboxynitrobenzene

Molecular Formula

C₇H₄ClNO₄

Molecular Weight

201.56 g/mol

InChI Key

JRQDVRIQJJPHEQ-UHFFFAOYSA-N

FDA UNII

KG8W66PX35

1 2D Structure

CAS 3970-35-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-chloro-3-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11)

2.1.3 InChI Key

JRQDVRIQJJPHEQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Other Identifiers

2.2.1 UNII

KG8W66PX35

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 3970-35-2

2. Benzoic Acid, 2-chloro-3-nitro-

3. 2-chloro-3-nitrobenzoicacid

4. 2-chloro-3-nitro-benzoic Acid

5. Mfcd00007069

6. 2-chloro-3-carboxynitrobenzene

7. Kg8w66px35

8. Nsc-92742

9. Nsc92742

10. Nitrochlorbenzoesaure

11. Einecs 223-590-3

12. Nsc 92742

13. Unii-kg8w66px35

14. 2-chloro-3-nitrobenzic Acid

15. 2-chloro-3-nitrobezoic Acid

16. 3-nitro-2-chlorobenzoic Acid

17. Schembl309038

18. Schembl8263377

19. 2-chloro-3-carboxy-nitrobenzene

20. Dtxsid30192785

21. Zinc156414

22. Act00339

23. Bcp06453

24. Cl8035

25. 2-chloro-3-nitrobenzoic Acid, 99%

26. Akos007930613

27. Ac-2797

28. Cs-w009146

29. Gs-3205

30. Ac-25995

31. Sy002946

32. Db-031381

33. Mesalazine Impurity Q [ep Impurity]

34. A6628

35. Am20050231

36. Ft-0611733

37. 970c352

38. W-106409

2.4 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₇H₄ClNO₄
Molecular Weight	201.56 g/mol
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	1
Exact Mass	200.9828853 g/mol
Monoisotopic Mass	200.9828853 g/mol
Topological Polar Surface Area	83.1 Å²
Heavy Atom Count	13
Formal Charge	0
Complexity	227
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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