CAS 1642-81-5

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Also known as: 1642-81-5, 4-chloromethylbenzoic acid, Alpha-chloro-p-toluic acid, Benzoic acid, 4-(chloromethyl)-, 4-chloromethyl-benzoic acid, .alpha.-chloro-p-toluylic acid

Molecular Formula

C₈H₇ClO₂

Molecular Weight

170.59 g/mol

InChI Key

OITNBJHJJGMFBN-UHFFFAOYSA-N

1 2D Structure

CAS 1642-81-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(chloromethyl)benzoic acid

2.1.2 InChI

InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)

2.1.3 InChI Key

OITNBJHJJGMFBN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC=C1CCl)C(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 1642-81-5

2. 4-chloromethylbenzoic Acid

3. Alpha-chloro-p-toluic Acid

4. Benzoic Acid, 4-(chloromethyl)-

5. 4-chloromethyl-benzoic Acid

6. .alpha.-chloro-p-toluylic Acid

7. C8h7clo2

8. Alpha-chloro-p-toluylic Acid

9. Einecs 216-697-1

10. Mfcd00002568

11. Betamethasonedipropionate

12. Alpha-chloroparatoluic Acid

13. 4-(chloromethyl)benzoicacid

14. 4-chloromethyl Benzoic Acid

15. Schembl40281

16. 4-(chloromethyl)-benzoic Acid

17. Chembl101844

18. Dtxsid80167726

19. Act01154

20. Amy40146

21. Bcp24466

22. Str04662

23. Zinc1713271

24. 4-(chloromethyl)benzoic Acid, 95%

25. Ck2167

26. Nsc123935

27. Stl254764

28. Akos000268707

29. Ac-5913

30. Cs-w017672

31. Nsc 123935

32. Nsc-123935

33. Ft-0618223

34. En300-15139

35. 42c815

36. A810550

37. W-107944

38. 4-(chloromethyl)benzoate;4-(chloromethyl)benzoic Acid

39. F0001-0596

2.3 Create Date

2005-03-26

3 Chemical and Physical Properties

Molecular Formula	C₈H₇ClO₂
Molecular Weight	170.59 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	2
Exact Mass	170.0134572 g/mol
Monoisotopic Mass	170.0134572 g/mol
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	139
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