Molecule

ID:8104

General Information
Structure
MolImage
Molecular Formula
C₃H₃F₃O
Molecular Mass
112.0505296
Exact Mass
112.01359938
Charge
0
InChI
InChI=1S/C3H3F3O/c4-3(5,6)2-1-7-2/h2H,1H2
InChIKey
AQZRARFZZMGLHL-UHFFFAOYSA-N
Canonic Smiles
FC(C1OC1)(F)F
Isomeric Smiles
O1CC1C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.894026
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.9678878
LogD (pH = 7.4)
0.9678878
Log P
0.9678878
Molar Refractivity
16.1638
Polarizability
6.132198
Polar Surface Area
9.23
Rotatable Bonds
1
Lipinski's Rule of Five
true
Names and Identifiers
IUPAC name
2-(trifluoromethyl)oxirane
Synonyms
1,1,1-Trifluoro-2,3-epoxypropane1,2-环氧-3,3,3-三氟丙烷3,3,3-Trifluoro-1,2-epoxypropane2-(Trifluoromethyl)oxirane1,2-Epoxy-3,3,3-trifluoropropane3,3,3-Trifluoro-1,2-propenoxide 98%2-(trifluoromethyl)oxirane
IUPAC Traditional name
2-(trifluoromethyl)oxirane
Registration numbers
Beilstein Number
103730
EC Number
000-000-0
MDL Number
MFCD00041506
CAS Number
359-41-1
PubChem CID
520769
PubChem SID
160971411
Properties
Physical Property
Boiling Point
38-40°C
38-40°C
Density
1.3068
1.33
1.300
Refractive Index
1.2997
1.297
Flash Point
-40°C
-40°C(-40°F)
Melting Point
79 - 80°C
Hydrophobicity(logP)
1.006
Product Information
Purity
98%
95%
Safety Information
MSDS Link
Storage Warning
TOXIC, FLAMMABLE
Highly Flammable/Toxic/Moisture Sensitive/Store under Argon/Keep Cold
Moisture Sensitive
TSCA Listed
false
否
Packing Group
II
Risk Statements 
11-20/21/22-36/37/38
European Hazard Symbols
Flammable Flammable (F)
Harmful Harmful (X)
Safety Statements 
9-16-26-36/37
Hazard Class
3
GHS Precautionary statements 
P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
UN Number
UN1992
GHS Hazard statements 
H225-H301-H311-H331-H315-H319-H335
GHS Pictograms 
GHS02
Flammable gases, category 1
Flammable aerosols, categories 1,2
Flammable liquids, categories 1,2,3
Self-reactive substances and mixtures, Types B,C,D,E,F
Pyrophoric liquids, category 1
Pyrophoric solids, category 1
Self-heating substances and mixtures
Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3
Organic peroxides, Types B,C,D,E,F
GHS06
Acute toxicity (oral, dermal, inhalation), categories 1,2,3
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
暂无数据
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References
PubChem Literature
No Data Available
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Bioactivity
PubChem BioAssay
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