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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

CAS 1642-81-5
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 Weight 170.59 g/mol
Molecular Formula C8H7ClO2
XLogP32.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass170.0134572 g/mol
Monoisotopic Mass170.0134572 g/mol
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity139
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

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