112054
1,1,1-Trichloro-2-methyl-2-propanol hemihydrate
98%
Synonym(s):
β,β,β-Trichloro-t-butanol, β,β,β-Trichloro-tert-butyl alcohol hemihydrate, Acetone chloroform, Chloretone, Chlorobutanol
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About This Item
Linear Formula:
Cl3CC(CH3)2OH · 0.5H2O
CAS Number:
Molecular Weight:
186.46
Beilstein:
878167
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
NACRES:
NA.22
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Quality Level
Assay
98%
form
solid
mp
77-79 °C (lit.)
functional group
chloro
SMILES string
O.CC(C)(O)C(Cl)(Cl)Cl
InChI
1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
InChI key
WRWLCXJYIMRJIN-UHFFFAOYSA-N
Related Categories
General description
1,1,1-Trichloro-2-methyl-2-propanol hemihydrate (chlorobutanol) converts benzisoxazole to α-aryloxyisobutyric acid. 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate (chlorobutanol) forms eutectic with dimethyl sulfone, which is the most suitable media for freeze-drying due to its high solubilizing ability and a good rate of solvent removal.
Application
1,1,1-Trichloro-2-methyl-2-propanol (chlorobutanol) is a preservative that can be quantified using capillary electrophoretic method.
Signal Word
Warning
Hazard Statements
Precautionary Statements
Hazard Classifications
Acute Tox. 4 Oral
Storage Class Code
11 - Combustible Solids
WGK
WGK 3
Flash Point(F)
212.0 °F - closed cup
Flash Point(C)
100 °C - closed cup
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves
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This study investigates the use of solid, organic compounds to lyophilize drugs without conventional freeze-drying equipment. The aim of the investigation is to find a pharmaceutically acceptable solvent or solvent combination that is appropriate for freeze-drying on the basis of
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Raymond J Cvetovich et al.
The Journal of organic chemistry, 70(21), 8560-8563 (2005-10-08)
A practical synthesis of benzisoxazole 1 and its conversion to alpha-aryloxyisobutyric acid 2 using 1,1,1-trichloro-2-methyl-2-propanol (chloretone) was developed. Benzisoxazole 1 was formed in high yields by the action of either methanesulfonyl chloride/base upon intermediate oxime 8 or with thionyl chloride/base
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