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2247-91-8 molecular structure
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3,3,3-trifluoroprop-1-en-2-yl acetate

ChemBase ID: 9318
Molecular Formular: C5H5F3O2
Molecular Mass: 154.0872096
Monoisotopic Mass: 154.02416406
SMILES and InChIs

SMILES:
O(C(=C)C(F)(F)F)C(=O)C
Canonical SMILES:
C=C(C(F)(F)F)OC(=O)C
InChI:
InChI=1S/C5H5F3O2/c1-3(5(6,7)8)10-4(2)9/h1H2,2H3
InChIKey:
VOKGSDIHTCTXDS-UHFFFAOYSA-N

Cite this record

CBID:9318 http://www.chembase.cn/molecule-9318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,3,3-trifluoroprop-1-en-2-yl acetate
IUPAC Traditional name
3,3,3-trifluoroprop-1-en-2-yl acetate
Synonyms
α-(Trifluoromethyl)vinyl acetate
1-(Trifluoromethyl)ethenyl acetate
3,3,3-Trifluoroprop-1-en-2-yl acetate
1-(Trifluoromethyl)vinyl acetate 97%
1-(Trifluoromethyl)ethenyl acetate
3,3,3-Trifluoropropen-2-yl acetate
1-(Trifluoromethyl)vinyl acetate
乙酸 1-(三氟甲基)乙烯酯
CAS Number
2247-91-8
EC Number
218-838-2
MDL Number
MFCD00040844
Beilstein Number
2078331
PubChem SID
160972625
PubChem CID
75254

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0978504  LogD (pH = 7.4) 1.0978504 
Log P 1.0978504  Molar Refractivity 27.6256 cm3
Polarizability 10.19565 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
86 °C(lit.) expand Show data source
86-88°C expand Show data source
87-88°C expand Show data source
88°C expand Show data source
Flash Point
2°C expand Show data source
2°C(35°F) expand Show data source
3 °C expand Show data source
37.4 °F expand Show data source
Density
1.2 expand Show data source
1.200 expand Show data source
1.212 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.342 expand Show data source
1.3420 expand Show data source
n20/D 1.341(lit.) expand Show data source
Storage Warning
FLAMMABLE expand Show data source
Flammable/Irritant/Moisture Sensitive/Keep Cold/Store under Argon expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1993 expand Show data source
UN3272 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-20/21/22-36/37 expand Show data source
11-36/37/38 expand Show data source
Safety Statements
16-26-29-37 expand Show data source
16-26-36 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H312-H319-H332-H335 expand Show data source
H225-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P210-P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
99% expand Show data source
Linear Formula
CH3CO2C(CF3)=CH2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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