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217959-85-8 molecular structure
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3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylic acid

ChemBase ID: 63822
Molecular Formular: C6H3F3O3S
Molecular Mass: 212.1464296
Monoisotopic Mass: 211.97549962
SMILES and InChIs

SMILES:
c1(sc(cc1O)C(F)(F)F)C(=O)O
Canonical SMILES:
OC(=O)c1sc(cc1O)C(F)(F)F
InChI:
InChI=1S/C6H3F3O3S/c7-6(8,9)3-1-2(10)4(13-3)5(11)12/h1,10H,(H,11,12)
InChIKey:
VPXDRKKLIQLLJO-UHFFFAOYSA-N

Cite this record

CBID:63822 http://www.chembase.cn/molecule-63822.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylic acid
IUPAC Traditional name
3-hydroxy-5-(trifluoromethyl)thiophene-2-carboxylic acid
Synonyms
3-Hydroxy-5-trifluoromethylthiophene-2-carboxylic acid
CAS Number
217959-85-8
MDL Number
MFCD05864365
PubChem SID
162029561
PubChem CID
2759348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2759348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.091674  H Acceptors
H Donor LogD (pH = 5.5) 0.5212949 
LogD (pH = 7.4) -0.62220883  Log P 2.9004326 
Molar Refractivity 37.9428 cm3 Polarizability 13.759404 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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