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ACTIVE PHARMA INGREDIENTS

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Chemistry

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Also known as: 6001-64-5, 1,1,1-trichloro-2-methyl-2-propanol hemihydrate, 1,1,1-trichloro-2-methylpropan-2-ol;hydrate, Chlorbutanol hemihydrate, 2-propanol, 1,1,1-trichloro-2-methyl-, hydrate (2:1), 3x4p6271ox

Molecular Formula

C₈H₁₆Cl₆O₃

Molecular Weight

372.9 g/mol

InChI Key

WRWLCXJYIMRJIN-UHFFFAOYSA-N

FDA UNII

3X4P6271OX

1 2D Structure

Acetonchloroform Hemihydrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1,1,1-trichloro-2-methylpropan-2-ol;hydrate

2.1.2 InChI

InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2

2.1.3 InChI Key

WRWLCXJYIMRJIN-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O

2.2 Other Identifiers

2.2.1 UNII

3X4P6271OX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 6001-64-5

2. 1,1,1-trichloro-2-methyl-2-propanol Hemihydrate

3. 1,1,1-trichloro-2-methylpropan-2-ol;hydrate

4. Chlorbutanol Hemihydrate

5. 2-propanol, 1,1,1-trichloro-2-methyl-, Hydrate (2:1)

6. 3x4p6271ox

7. Nsc-760101

8. Unii-3x4p6271ox

9. 1,1,1-trichloro-2-methyl-2-propanol(hydrate) (2:1)

10. Acetonchloroform Hemihydrate

11. Bis(1,1,1-trichloro-2-methylpropan-2-ol) Hydrate

12. Schembl466638

13. 2-propanol, 1,1,1-trichloro-2-methyl-, Hemihydrate

14. 1,1,1-trichloro-2-methyl-2-propanol (hydrate) (2:1)

15. 1,1,1-trichloro-2-methyl-2-propanolhemihydrate

16. Dtxsid9022235

17. Beta,beta,beta-trichloro-t-butanol

18. Mfcd02179352

19. Chlorobutanol Hemihydrate [ii]

20. Akos016015222

21. Nsc 760101

22. Chlorobutanol Hemihydrate [who-dd]

23. Chlorobutanol Hemihydrate [who-ip]

24. Chlorobutanol Hemihydrate [ep Monograph]

25. A917946

26. Q27258164

27. 1,1,1-trichloro-2-methyl-2-propanol Hemihydrate, 98%

28. Chlorobutanol, United States Pharmacopeia (usp) Reference Standard

29. 1,1,1-trichloro-2-methyl-2-propanol Hemihydrate, Pestanal(r), Analytical Standard

30. Chlorobutanol, Pharmaceutical Secondary Standard; Certified Reference Material

31. 1,1,1-trichloro-2-methyl-2-propanol Hemihydrate, Meets Analytical Specification Of Ph.??eur., Bp, Nf, 98-100.5% (calc With Ref. To Anhyd. Subst.)

2.4 Create Date

2005-11-20

3 Chemical and Physical Properties

Molecular Formula	C₈H₁₆Cl₆O₃
Molecular Weight	372.9 g/mol
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	371.920110 g/mol
Monoisotopic Mass	369.923061 g/mol
Topological Polar Surface Area	41.5 Å²
Heavy Atom Count	17
Formal Charge	0
Complexity	83.8
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	3