Chlorobutanol hemihydrate

Base Information

• Chemical Name: Chlorobutanol hemihydrate
• CAS No.: 6001-64-5
• Molecular Formula: C₄H₇Cl₃O*2H₂O
• Molecular Weight: 213.489
• Hs Code.: 29055900
• European Community (EC) Number: 611-927-0
• UNII: 3X4P6271OX
• DSSTox Substance ID: DTXSID9022235
• Wikidata: Q27258164
• NCI Thesaurus Code: C79995
• RXCUI: 1309399
• Mol file: 6001-64-5.mol

Synonyms:6001-64-5;Chlorobutanol hemihydrate;1,1,1-Trichloro-2-methyl-2-propanol hemihydrate;1,1,1-trichloro-2-methylpropan-2-ol;hydrate;Chlorbutanol Hemihydrate;UNII-3X4P6271OX;2-Propanol, 1,1,1-trichloro-2-methyl-, hydrate (2:1);3X4P6271OX;1,1,1-trichloro-2-methyl-2-propanol(hydrate) (2:1);bis(1,1,1-trichloro-2-methylpropan-2-ol) hydrate;2-Propanol, 1,1,1-trichloro-2-methyl-, hemihydrate;NSC-760101;1,1,1-trichloro-2-methylpropan-2-ol hydrate;Acetonchloroform hemihydrate;Acetone chloroform, Chloretone;SCHEMBL466638;1,1,1-TRICHLORO-2-METHYL-2-PROPANOLHEMIHYDRATE;DTXSID9022235;beta,beta,beta-Trichloro-t-butanol;MFCD02179352;CHLOROBUTANOL HEMIHYDRATE [II];AKOS016015222;NSC 760101;RP10184;CHLOROBUTANOL HEMIHYDRATE [WHO-DD];CHLOROBUTANOL HEMIHYDRATE [WHO-IP];LS-184995;CHLOROBUTANOL HEMIHYDRATE [EP MONOGRAPH];A917946;Q27258164;1,1,1-Trichloro-2-methyl-2-propanol (hydrate) (2:1);1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, 98%;Chlorobutanol, United States Pharmacopeia (USP) Reference Standard;1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, PESTANAL(R), analytical standard;Chlorobutanol, Pharmaceutical Secondary Standard;Certified Reference Material;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.)

Chemical Property of Chlorobutanol hemihydrate

Chemical Property:

• Vapor Pressure: 0.574mmHg at 25°C
• Melting Point: 77-79 °C(lit.)
• Boiling Point: 167 °C at 760 mmHg
• Flash Point: 61.8 °C
• PSA: 29.46000
• LogP: 2.06320
• Storage Temp.: -20°C
• Solubility.: Slightly soluble in water, very soluble in ethanol (96 per cent), soluble in glycerol (85 per cent).
• Water Solubility.: Soluble in ethanol, ether, chloroform, and glycerol. Insoluble in water.
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 371.920110
• Heavy Atom Count: 17
• Complexity: 83.8

Purity/Quality:

99% ^*data from raw suppliers

ChlorbutanolHemihydrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 22-36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Other Classes -> Halogenated Alcohols
• Canonical SMILES: CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O
• Uses: 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate in combination with dimethyl sulfone, can serve as an appropriate solvent for the freeze drying of certain parenteral organic drugs, which have an increase in many factors such as stability, dissolution rate, dosing accuracy and sterility. 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate converts benzisoxazole to α-aryloxyisobutyric acid. It 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.