20801

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.)

• Synonym(s): β,β,β-Trichloro-tert-butyl alcohol hemihydrate, ‘Acetone chloroform’, ‘Chlorobutanol’
• Linear Formula: Cl₃CC(CH₃)₂OH · 0.5H₂O
• CAS Number: 6001-64-5
• Molecular Weight: 186.46
• Beilstein/REAXYS Number: 878167
• EC Number: 249-042-3
• MDL number: MFCD02179352
• UNSPSC Code: 41116107
• PubChem Substance ID: 57647873
• NACRES: NA.21

Properties

• Quality Level: 200
• assay: 98-100.5% (calc with ref. to anhyd. subst.)
• form: solid
• quality: meets analytical specification of Ph. Eur., BP, NF
• impurities: ≤0.002% heavy metals (as Pb); 4.5-5.5% water (Karl Fischer)
• ign. residue: ≤0.1% (as SO₄)
• mp: 76-80 °C
• anion traces: chloride (Cl^-): ≤100 mg/kg
• application(s): pharmaceutical (small molecule)
• SMILES string: O.CC(C)(O)C(Cl)(Cl)Cl.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

Description

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.

Safety Information

• pictograms: GHS07
• signalword: Warning
• hcodes: H302
• pcodes: P264 - P270 - P301 + P312 - P501
• Hazard Classifications: Acute Tox. 4 Oral
• Storage Class: 11 - Combustible Solids
• wgk_germany: WGK 3
• flash_point_f: 212.0 °F - closed cup
• flash_point_c: 100 °C - closed cup
• ppe: dust mask type N95 (US), Eyeshields, Gloves