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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: 15733-22-9, Sodium p-chloro-m-cresol, 4-chloro-m-cresol sodium salt, Sodium;4-chloro-3-methylphenolate, 2-chloro-5-hydroxytoluene sodium salt, 343kva8y38

Molecular Formula

C₇H₆ClNaO

Molecular Weight

164.56 g/mol

InChI Key

DPHAGKRZIJHMNL-UHFFFAOYSA-M

FDA UNII

343KVA8Y38

1 2D Structure

4-Chloro-M-Cresol Sodium Salt

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

sodium;4-chloro-3-methylphenolate

2.1.2 InChI

InChI=1S/C7H7ClO.Na/c1-5-4-6(9)2-3-7(5)8;/h2-4,9H,1H3;/q;+1/p-1

2.1.3 InChI Key

DPHAGKRZIJHMNL-UHFFFAOYSA-M

2.1.4 Canonical SMILES

CC1=C(C=CC(=C1)[O-])Cl.[Na+]

2.2 Other Identifiers

2.2.1 UNII

343KVA8Y38

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 15733-22-9

2. Sodium P-chloro-m-cresol

3. 4-chloro-m-cresol Sodium Salt

4. Sodium;4-chloro-3-methylphenolate

5. 2-chloro-5-hydroxytoluene Sodium Salt

6. 343kva8y38

7. P-chloro-m-cresol Sodium Salt

8. 3-methyl-4-chlorophenol, Sodium Salt

9. Caswell No. 756

10. Chlorocresol Sodium

11. Phenol, 4-chloro-3-methyl-, Sodium Salt

12. Sodium 4-chloro-3-methylphenolate

13. Sodium 4-chloro-m-cresolate

14. Unii-343kva8y38

15. P-chloro-m-cresol, Sodium Salt

16. Sodium 4-chloro-3-methylphenoxide

17. Einecs 239-825-8

18. Epa Pesticide Chemical Code 064205

19. Phenol, 4-chloro-3-methyl-, Sodium Salt (1:1)

20. Schembl2393522

21. Dtxsid7035696

22. Preventol Cmk Sodium Salt

23. Sodium-4-chloro-3-methylphenolate

24. Sodium 3-methyl-4-chlorophenolate

25. 4-chloro-m-cresol, Sodium Salt

26. Sodium P-chloro-m-cresol [inci]

27. 1-phenyl-1-chloroethane Sodium Salt

28. 2-chloro-5-hydroxytoluene Sodium Salt, Aldrichcpr

29. W-110414

30. Q27256325

2.4 Create Date

2008-02-05

3 Chemical and Physical Properties

Molecular Formula	C₇H₆ClNaO
Molecular Weight	164.56 g/mol
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	164.0004868 g/mol
Monoisotopic Mass	164.0004868 g/mol
Topological Polar Surface Area	23.1 Å²
Heavy Atom Count	10
Formal Charge	0
Complexity	99.6
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

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4-Chloro-M-Cresol Sodium Salt

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