CAS 57455-06-8

1 2D Structure

CAS 57455-06-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3-iodophenyl)methanol

2.1.2 InChI

InChI=1S/C7H7IO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2

2.1.3 InChI Key

QGCCNWSXJHGUNL-UHFFFAOYSA-N

2.1.4 Canonical SMILES

C1=CC(=CC(=C1)I)CO

2.2 Other Identifiers

2.2.1 UNII

ASC64V76VR

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. (3-iodophenyl)methanol

2. 57455-06-8

3. 3-iodobenzylalcohol

4. M-iodobenzyl Alcohol

5. Benzyl Alcohol, M-iodo-

6. Benzenemethanol, 3-iodo-

7. 3-iodo-benzyl Alcohol

8. Asc64v76vr

9. Mfcd00004635

10. Iob

11. Einecs 260-744-9

12. (3-iodo-phenyl)-methanol

13. Brn 3234821

14. 3-iodobenzenemethanol

15. (3-iodophenyl)-methanol

16. Unii-asc64v76vr

17. 3-iodobenzyl Alcohol, 99%

18. 3-hydroxymethyl-1-iodobenzene

19. Schembl132034

20. Dtxsid00206065

21. Zinc406922

22. Act00801

23. Ck2476

24. Akos005068124

25. Db03339

26. Ps-3898

27. Sy049751

28. Am20040750

29. Cs-0059266

30. Ft-0615900

31. I0866

32. A831445

33. J-512699

34. Q27094279

2.4 Create Date

2005-03-27

3 Chemical and Physical Properties

Molecular Formula	C₇H₇IO
Molecular Weight	234.03 g/mol
XLogP3	2.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	233.95416 g/mol
Monoisotopic Mass	233.95416 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	9
Formal Charge	0
Complexity	85
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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