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34202-69-2 molecular structure
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hexafluoropropan-2-one trihydrate

ChemBase ID: 8849
Molecular Formular: C3H6F6O4
Molecular Mass: 220.0677592
Monoisotopic Mass: 220.01702799
SMILES and InChIs

SMILES:
O=C(C(F)(F)F)C(F)(F)F.O.O.O
Canonical SMILES:
O=C(C(F)(F)F)C(F)(F)F.O.O.O
InChI:
InChI=1S/C3F6O.3H2O/c4-2(5,6)1(10)3(7,8)9;;;/h;3*1H2
InChIKey:
SNZAEUWCEHDROX-UHFFFAOYSA-N

Cite this record

CBID:8849 http://www.chembase.cn/molecule-8849.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexafluoropropan-2-one trihydrate
IUPAC Traditional name
hexafluoroacetone trihydrate
Synonyms
Hexafluoroacetone trihydrate
Hexafluoro-2-propanone trihydrate
Perfluoroacetone trihydrate
Hexafluoroacetone trihydrate
1,1,1,3,3,3-Hexafluoropropan-2-one trihydrate
1,1,1,3,3,3-Hexafluoropropan-2-one trihydrate
Hexafluoroacetone trihydrate 98%
全氟丙酮 三水合物
六氟-2-丙酮 三水合物
六氟丙酮 三水合物
CAS Number
34202-69-2
EC Number
211-676-3
MDL Number
MFCD00149061
Beilstein Number
607236
PubChem SID
24848398
160972156
24874460
PubChem CID
36719

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.370937  LogD (pH = 7.4) 2.370937 
Log P 2.370937  Molar Refractivity 18.2152 cm3
Polarizability 6.654775 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
18-21 °C(lit.) expand Show data source
18-21°C expand Show data source
Boiling Point
105-106°C expand Show data source
106-108 °C expand Show data source
Flash Point
none°C expand Show data source
Density
1.579 expand Show data source
1.579 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.319 expand Show data source
n20/D 1.319 expand Show data source
n20/D 1.319(lit.) expand Show data source
Vapor Pressure
87.5 psi ( 21 °C) expand Show data source
Storage Warning
Highly Toxic expand Show data source
IRRITANT-HARMFUL, TOXIC expand Show data source
RTECS
UC2700000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2552 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
63-23/24/25-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 + H331-H310-H314-H361 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P302 + P350-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2552 6.1/PG 2 expand Show data source
Purity
≥96.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
(CF3)2CO · 3H2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 139238 external link
Packaging
25 g in poly bottle
5 g in glass bottle
Sigma Aldrich - 52502 external link
Application
Anhydrous hexafluoroacetone is a gas. It can be prepared from the trihydrate by distillation from concentrated sulfuric acid

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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