Home > Compound List > Compound details
6001-64-5 molecular structure
click picture or here to close

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 and InChIs

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

Cite this record

CBID:104730 http://www.chembase.cn/molecule-104730.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
6001-64-5
MDL Number
MFCD02179352
Beilstein Number
878167
PubChem SID
24862708
24889456
24852486
162091712
24847062
PubChem CID
5284505

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.591131  H Acceptors
H Donor LogD (pH = 5.5) 1.7537307 
LogD (pH = 7.4) 1.7537279  Log P 1.7537307 
Molar Refractivity 37.2728 cm3 Polarizability 14.45995 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~78 °C expand Show data source
~97 °C (dry matter) expand Show data source
76-80 °C expand Show data source
77-79 °C(lit.) expand Show data source
77-79°C expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (AT) expand Show data source
98% expand Show data source
98-100.5% (calc with ref. to anhyd. subst.) expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Ignition Residue
≤0.1% (as SO4) expand Show data source
Impurities
≤0.002% heavy metals (as Pb) expand Show data source
4.5-5.5% water (Karl Fischer) expand Show data source
Antion Traces
chloride (Cl-): ≤100 mg/kg expand Show data source
Quality
meets analytical specification of Ph. Eur., BP, NF expand Show data source
Linear Formula
Cl3CC(CH3)2OH · 0.5H2O expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156983 external link
Hemihydrate
Crystalline
Sigma Aldrich - 112054 external link
Packaging
50, 250, 500 g in poly bottle
Sigma Aldrich - 36681 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle