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38701-73-4 molecular structure
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1,1,1,3,3,3-hexafluoropropan-2-(2H)ol

ChemBase ID: 150706
Molecular Formular: C3H2F6O
Molecular Mass: 168.0377992
Monoisotopic Mass: 168.000984
SMILES and InChIs

SMILES:
OC(C(F)(F)F)C(F)(F)F
Canonical SMILES:
OC(C(F)(F)F)C(F)(F)F
InChI:
InChI=1S/C3H2F6O/c4-2(5,6)1(10)3(7,8)9/h1,10H
InChIKey:
BYEAHWXPCBROCE-UHFFFAOYSA-N

Cite this record

CBID:150706 http://www.chembase.cn/molecule-150706.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1,3,3,3-hexafluoropropan-2-(2H)ol
IUPAC Traditional name
1,1,1,3,3,3-hexafluoropropan-2-(2H)ol
Synonyms
1,1,1,3,3,3-Hexafluoro-2-propan(ol-d)
1,1,1,3,3,3-六氟代-2-氘代丙醇
CAS Number
38701-73-4
MDL Number
MFCD00191252
PubChem SID
162244867
24865740
PubChem CID
16212653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
411302 external link Add to cart Please log in.
Data Source Data ID
PubChem 16212653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.974499  H Acceptors
H Donor LogD (pH = 5.5) 1.44993 
LogD (pH = 7.4) 1.3489344  Log P 1.4513825 
Molar Refractivity 18.8317 cm3 Polarizability 7.1457367 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
-4 °C(lit.) expand Show data source
Boiling Point
59 °C(lit.) expand Show data source
Density
1.605 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.3(lit.) expand Show data source
Mass Shift
M+1 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
20/21/22-34 expand Show data source
Safety Statements
26-27-28-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H312-H314-H332 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Isotopic Purity
98 atom % D expand Show data source
Mol. Weight
mol wt 169.05 expand Show data source
Linear Formula
(CF3)2CHOD expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 411302 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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