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381-98-6 molecular structure
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2-(trifluoromethyl)prop-2-enoic acid

ChemBase ID: 9317
Molecular Formular: C4H3F3O2
Molecular Mass: 140.0606296
Monoisotopic Mass: 140.008514
SMILES and InChIs

SMILES:
O=C(C(=C)C(F)(F)F)O
Canonical SMILES:
C=C(C(F)(F)F)C(=O)O
InChI:
InChI=1S/C4H3F3O2/c1-2(3(8)9)4(5,6)7/h1H2,(H,8,9)
InChIKey:
VLSRKCIBHNJFHA-UHFFFAOYSA-N

Cite this record

CBID:9317 http://www.chembase.cn/molecule-9317.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(trifluoromethyl)prop-2-enoic acid
IUPAC Traditional name
2-(trifluoromethyl)prop-2-enoic acid
Synonyms
2-(trifluoromethyl)prop-2-enoic acid
TFMAA
2-(Trifluoromethyl)acrylic acid
2-(Trifluoromethyl)prop-2-enoic acid
2-(Trifluoromethyl)acrylic acid 98%
2-(Trifluoromethyl)propenoic acid
2-(TRIFLUOROMETHYL)ACRYLIC ACID
2-(Trifluoromethyl)propenoic acid
2-(三氟甲基)丙烯酸
CAS Number
381-98-6
MDL Number
MFCD00042424
PubChem SID
24862803
160972624
PubChem CID
587694

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.0602908  H Acceptors
H Donor LogD (pH = 5.5) -1.1144017 
LogD (pH = 7.4) -2.1740575  Log P 1.2929249 
Molar Refractivity 22.581 cm3 Polarizability 8.280639 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
48-52°C expand Show data source
49-51°C expand Show data source
51 - 52°C expand Show data source
51-52 °C(lit.) expand Show data source
Boiling Point
86°C/35mm expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
82°C expand Show data source
82°C(180°F) expand Show data source
Hydrophobicity(logP)
1.419 expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 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
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45-60 expand Show data source
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
95% expand Show data source
98% expand Show data source
Linear Formula
H2C=C(CF3)CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 369144 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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