CAS 14719-83-6

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Also known as: 14719-83-6, Methyl 4-chloro-3-nitrobenzate, 4-chloro-3-nitrobenzoic acid methyl ester, Benzoic acid, 4-chloro-3-nitro-, methyl ester, Methyl-4-chloro-3-nitrobenzoate, Mfcd00016989

Molecular Formula

C₈H₆ClNO₄

Molecular Weight

215.59 g/mol

InChI Key

XRTKWPWDSUNLHS-UHFFFAOYSA-N

1 2D Structure

CAS 14719-83-6

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 4-chloro-3-nitrobenzoate

2.1.2 InChI

InChI=1S/C8H6ClNO4/c1-14-8(11)5-2-3-6(9)7(4-5)10(12)13/h2-4H,1H3

2.1.3 InChI Key

XRTKWPWDSUNLHS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

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

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 14719-83-6

2. Methyl 4-chloro-3-nitrobenzate

3. 4-chloro-3-nitrobenzoic Acid Methyl Ester

4. Benzoic Acid, 4-chloro-3-nitro-, Methyl Ester

5. Methyl-4-chloro-3-nitrobenzoate

6. Mfcd00016989

7. Schembl51755

8. Methyl4-chloro-3-nitrobenzate

9. Methyl-3-nitro-4-chlorobenzoate

10. Methyl 3-nitro-4-chlorobenzoate

11. Xrtkwpwdsunlhs-uhfffaoysa-

12. Dtxsid40352833

13. Methyl 4-chloro-3-nitro-benzoate

14. Zinc152974

15. Albb-019975

16. Bbl009126

17. Stk409484

18. Akos000265829

19. Cs-w014886

20. Ps-6192

21. Ac-13716

22. Bp-21348

23. Sy019035

24. 3-nitro-4-chlorobenzoic Acid Methyl Ester

25. 4-chloro-3-nitro-benzoic Acid Methyl Ester

26. Db-012876

27. Ft-0628626

28. M1779

29. O11935

30. 719m836

31. A808621

32. J-008324

33. Q63395955

34. F3145-1469

35. 1,6-dimethyl-4-(4-nitro-phenyl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylicacidethylester

2.3 Create Date

2005-07-08

3 Chemical and Physical Properties

Molecular Formula	C₈H₆ClNO₄
Molecular Weight	215.59 g/mol
XLogP3	2.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	2
Exact Mass	214.9985354 g/mol
Monoisotopic Mass	214.9985354 g/mol
Topological Polar Surface Area	72.1 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	240
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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