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243977-21-1 molecular structure
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(2E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid

ChemBase ID: 7086
Molecular Formular: C10H6F4O2
Molecular Mass: 234.1470528
Monoisotopic Mass: 234.03039231
SMILES and InChIs

SMILES:
c1c(cc(c(c1)/C=C/C(=O)O)C(F)(F)F)F
Canonical SMILES:
OC(=O)/C=C/c1ccc(cc1C(F)(F)F)F
InChI:
InChI=1S/C10H6F4O2/c11-7-3-1-6(2-4-9(15)16)8(5-7)10(12,13)14/h1-5H,(H,15,16)/b4-2+
InChIKey:
OREHSCSLACWBTF-DUXPYHPUSA-N

Cite this record

CBID:7086 http://www.chembase.cn/molecule-7086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
IUPAC Traditional name
(2E)-3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
3-[4-fluoro-2-(trifluoromethyl)phenyl]prop-2-enoic acid
Synonyms
4-Fluoro-2-(trifluoromethyl)cinnamic acid
4-Fluoro-2-(trifluoromethyl)cinnamic acid
4-氟-2-三氟甲基肉桂酸
CAS Number
243977-21-1
654-95-5
MDL Number
MFCD00236297
PubChem SID
160970393
PubChem CID
5702896

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5702896 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3891428  H Acceptors
H Donor LogD (pH = 5.5) 1.0586841 
LogD (pH = 7.4) -0.2489977  Log P 3.1566367 
Molar Refractivity 49.25 cm3 Polarizability 17.324251 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
181-183°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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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