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431-52-7 molecular structure
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1,1,2-trichloro-3,3,3-trifluoroprop-1-ene

ChemBase ID: 7847
Molecular Formular: C3Cl3F3
Molecular Mass: 199.3863096
Monoisotopic Mass: 197.9017677
SMILES and InChIs

SMILES:
C(C(=C(Cl)Cl)Cl)(F)(F)F
Canonical SMILES:
ClC(=C(Cl)Cl)C(F)(F)F
InChI:
InChI=1S/C3Cl3F3/c4-1(2(5)6)3(7,8)9
InChIKey:
QSSVZVNYQIGOJR-UHFFFAOYSA-N

Cite this record

CBID:7847 http://www.chembase.cn/molecule-7847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,2-trichloro-3,3,3-trifluoroprop-1-ene
IUPAC Traditional name
1,1,2-trichloro-3,3,3-trifluoroprop-1-ene
Synonyms
1,1,2-Trichloro-3,3,3-trifluoroprop-1-ene 97%
FC-1213xa
1,1,2-Trichloro-3,3,3-trifluoro-1-propene
1,1,2-TRICHLORO-3,3,3-TRIFLUORO-1-PROPENE
1,1,2-Trichloro-3,3,3-trifluoropropene
1,1,2-三氯-3,3,3-三氟-1-丙烯
CAS Number
431-52-7
EC Number
207-075-0
MDL Number
MFCD00013672
Beilstein Number
1766481
PubChem SID
160971154
PubChem CID
67938

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8489625  LogD (pH = 7.4) 2.8489625 
Log P 2.8489625  Molar Refractivity 41.6976 cm3
Polarizability 11.669454 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
-114°C expand Show data source
Boiling Point
88°C expand Show data source
88°C expand Show data source
Flash Point
none°C expand Show data source
Density
1.617 expand Show data source
Refractive Index
1.406 expand Show data source
1.4060 expand Show data source
Storage Warning
IRRITANT expand Show data source
Toxic/Harmful expand Show data source
RTECS
UD2696000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22 expand Show data source
R:10-22 expand Show data source
Safety Statements
36/37 expand Show data source
S:16-24-36/37/39-45-53 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Hazard statements
H331-H302-H312 expand Show data source
GHS Precautionary statements
P261-P280-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Apollo Scientific Apollo Scientific
MP Biomedicals - 05219057 external link
MP Biomedicals Rare Chemical collection
Apollo Scientific Ltd - PC7090 external link
J. Chem. Soc., Perkin 1, 2845 (1992): precursor to 3,3,3-trifluoropropyne - useful for Diels-Alder reactions.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Starting material for 3,3,3-trifluoropropyne for use in perfluoroalkyl Diels-Alder reactions. J. Chem. Soc., Perkin 1, 2485 (1992).
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PATENTS

PATENTS

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INTERNET

INTERNET

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