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1,1,1-Trichloro-2-methyl-2-propanol hemihydrate

SIAL/20801 - meets analytical specification of Ph. Eur., BP, NF, 98-100.5% (calc with ref. to anhyd. subst.)

Synonym: β,β,β-Trichloro-tert-butyl alcohol hemihydrate; ‘Acetone chloroform’; ‘Chlorobutanol’

CAS Number: 6001-64-5
Empirical Formula (Hill Notation): C4H7Cl3O · 0.5H2O
Molecular Weight: 186.46
EC Number: 249-042-3
MDL Number: MFCD02179352
Linear Formula: Cl3CC(CH3)2OH · 0.5H2O
Product Type: Chemical
Catalog Number PKG Qty. Price Quantity
45-20801-2.5KG 2.5 kg
 $765.00
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anion traces chloride (Cl-): ≤100 mg/kg
application(s) pharmaceutical (small molecule)
assay 98-100.5% (calc with ref. to anhyd. subst.)
form solid
ign. residue ≤0.1% (as SO4)
impurities ≤0.002% heavy metals (as Pb)
  4.5-5.5% water (Karl Fischer)
InChI 1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
InChI key WRWLCXJYIMRJIN-UHFFFAOYSA-N
mp 76-80 °C
quality meets analytical specification of Ph. Eur., BP, NF
Quality Level 200 
SMILES string O.CC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl
Application: 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate (chlorobutanol) is a preservative used as a standard for quantifying preservatives in pharmaceutical formulations by using capillary electrophoretic method. It has also been used to anesthetize leeches for preparing c-DNA library from regenerating retzius cells.
Biochem/physiol Actions: Chlorobutanol or 1,1,1-Trichloro-2-methyl-2-propanol is a opthalmic preservative and sedative hypnotic that possess antibacterial and antifungal properties. It also decreases the conduction velocity and induces conduction failure and automaticity within isolated ventricular muscle strips as well as impacts myocardial cells by acting on cell membrane and reduces isometric tension produced by heart.
Symbol GHS07  GHS07
Signal word Warning
Hazard statements H302
Precautionary statements P301 + P312 + P330
Hazard Codes Xn
Risk Statements 22-36/37/38
Safety Statements 26-36/37/39
RIDADR NONH for all modes of transport
WGK Germany WGK 3
Flash Point(F) 212.0 °F - closed cup
Flash Point(C) 100 °C - closed cup
Purity 98-100.5% (calc with ref. to anhyd. subst.)
mp 76-80 °C
UNSPSC 12352300

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