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98386-81-3 molecular structure
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3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid

ChemBase ID: 14986
Molecular Formular: C10H7F3O2
Molecular Mass: 216.1565896
Monoisotopic Mass: 216.03981412
SMILES and InChIs

SMILES:
c1ccc(c(c1)/C=C/C(=O)O)C(F)(F)F
Canonical SMILES:
OC(=O)/C=C/c1ccccc1C(F)(F)F
InChI:
InChI=1S/C10H7F3O2/c11-10(12,13)8-4-2-1-3-7(8)5-6-9(14)15/h1-6H,(H,14,15)/b6-5+
InChIKey:
AMVYAIXPAGBXOM-AATRIKPKSA-N

Cite this record

CBID:14986 http://www.chembase.cn/molecule-14986.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
IUPAC Traditional name
3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
(2E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoic acid
Synonyms
trans-3-[2-(Trifluoromethyl)phenyl]prop-2-enoic acid
(2E)-3-[2-(Trifluoromethyl)phenyl]acrylic acid
trans-2-(Trifluoromethyl)cinnamic acid 98%
2-(Trifluoromethyl)cinnamic acid
2-(Trifluoromethyl)cinnamic acid
2-(三氟甲基)肉桂酸
CAS Number
98386-81-3
2062-25-1
EC Number
218-168-0
MDL Number
MFCD00004381
Beilstein Number
2617007
PubChem SID
24853950
160978293
PubChem CID
719625

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.848812  H Acceptors
H Donor LogD (pH = 5.5) 1.3588676 
LogD (pH = 7.4) -0.22534923  Log P 3.0139349 
Molar Refractivity 49.0336 cm3 Polarizability 17.425547 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
198-199°C expand Show data source
199°C expand Show data source
199-205°C expand Show data source
205-207 °C(lit.) expand Show data source
Flash Point
>110°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
CF3C6H4CH=CHCO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 233080 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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