bis(1,1,1-trichloro-2-methylpropan-2-ol) hydrate

• ChemBase ID: 104730
• Molecular Formular: C8H16Cl6O3
• Molecular Mass: 372.92884
• Monoisotopic Mass: 369.92306045
• SMILES: O.CC(C)(O)C(Cl)(Cl)Cl.CC(C)(O)C(Cl)(Cl)Cl
• Canonical SMILES: CC(C(Cl)(Cl)Cl)(O)C.CC(C(Cl)(Cl)Cl)(O)C.O
• InChI: InChI=1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
• InChIKey: WRWLCXJYIMRJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(1,1,1-trichloro-2-methylpropan-2-ol) hydrate
• IUPAC Traditional name: bis(chlorobutanol) hydrate
• Synonyms: ‘Acetone chloroform’; ‘Chlorobutanol’; β,β,β-Trichloro-t-butanol; β,β,β-Trichloro-tert-butyl alcohol hemihydrate; Acetone chloroform; 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate; Chlorobutanol; Chloretone; β, β, β-Trichloro-t-butanol; 1,1,1-TRICHLORO-2-METHYL-2-PROPANOL; β,β,β-三氯叔丁醇; 三氯叔丁醇 半水合物; 丙酮合氯仿; 氯丁醇; 氯代丁醇; 1,1,1-三氯-2-甲基-2-丙醇 半水合物

Database IDs

• CAS Number: 6001-64-5
• MDL Number: MFCD02179352
• Beilstein Number: 878167
• PubChem SID: 24852486; 162091712; 24889456; 24862708; 24847062
• PubChem CID: 5284505

CALCULATED PROPERTIES

• Acid pKa: 12.591131
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7537307
• LogD (pH = 7.4): 1.7537279
• Log P: 1.7537307
• Molar Refractivity: 37.2728 cm^3
• Polarizability: 14.45995 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~78 °C; ~97 °C (dry matter); 76-80 °C; 77-79 °C(lit.); 77-79°C
• Flash Point: 100 °C; 212 °F

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (AT); 98%; 98-100.5% (calc with ref. to anhyd. subst.)
• Grade: PESTANAL®, analytical standard; purum
• Ignition Residue: ≤0.1% (as SO4)
• Impurities: ≤0.002% heavy metals (as Pb); 4.5-5.5% water (Karl Fischer)
• Antion Traces: chloride (Cl-): ≤100 mg/kg
• Quality: meets analytical specification of Ph. Eur., BP, NF
• Linear Formula: Cl3CC(CH3)2OH · 0.5H2O

DETAILS

MP Biomedicals - 02156983

Hemihydrate
Crystalline

Sigma Aldrich - 112054

Packaging
50, 250, 500 g in poly bottle

Sigma Aldrich - 36681

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH