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54022-99-0 molecular structure
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5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid

ChemBase ID: 93965
Molecular Formular: C12H7F3O3
Molecular Mass: 256.1773896
Monoisotopic Mass: 256.03472874
SMILES and InChIs

SMILES:
o1c(ccc1C(=O)O)c1cccc(c1)C(F)(F)F
Canonical SMILES:
OC(=O)c1ccc(o1)c1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C12H7F3O3/c13-12(14,15)8-3-1-2-7(6-8)9-4-5-10(18-9)11(16)17/h1-6H,(H,16,17)
InChIKey:
ADRFTNFHVKVATK-UHFFFAOYSA-N

Cite this record

CBID:93965 http://www.chembase.cn/molecule-93965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
IUPAC Traditional name
5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
Synonyms
5-(3-(trifluoromethyl)phenyl)furan-2-carboxylic acid
5-[3-(Trifluoromethyl)phenyl]-2-furancarboxylic acid
5-[3-(Trifluoromethyl)phenyl]-2-furoic acid
5-[3-(Trifluoromethyl)phenyl]2-furoic acid
5-[3-(三氟甲基)苯基]-2-呋喃甲酸
5-[3-(三氟甲基)苯基]-2-糠酸
CAS Number
54022-99-0
MDL Number
MFCD00274244
PubChem SID
24868364
162080620
PubChem CID
688281

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688281 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1390347  H Acceptors
H Donor LogD (pH = 5.5) 0.80180466 
LogD (pH = 7.4) -0.3194147  Log P 3.1361504 
Molar Refractivity 56.6925 cm3 Polarizability 21.640362 Å3
Polar Surface Area 50.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199-205 °C(lit.) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-36 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
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C12H7F3O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 447803 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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