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35480-52-5 molecular structure
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2,5-bis(2,2,2-trifluoroethoxy)benzoic acid

ChemBase ID: 95173
Molecular Formular: C11H8F6O4
Molecular Mass: 318.1692392
Monoisotopic Mass: 318.03267806
SMILES and InChIs

SMILES:
O(c1ccc(cc1C(=O)O)OCC(F)(F)F)CC(F)(F)F
Canonical SMILES:
OC(=O)c1cc(ccc1OCC(F)(F)F)OCC(F)(F)F
InChI:
InChI=1S/C11H8F6O4/c12-10(13,14)4-20-6-1-2-8(7(3-6)9(18)19)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKey:
YPGYLCZBZKRYQJ-UHFFFAOYSA-N

Cite this record

CBID:95173 http://www.chembase.cn/molecule-95173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
IUPAC Traditional name
2,5-bis(2,2,2-trifluoroethoxy)benzoic acid
Synonyms
Flecainide Acetate Impurity D
2,5-Bis(2,2,2-trifluoroethoxy)benzoic Acid
2,5-Bis(2,2,2-trifluoroethoxy)benzoic acid 97%
CAS Number
35480-52-5
MDL Number
MFCD00221424
PubChem SID
162081823
PubChem CID
2736078

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736078 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4348392  H Acceptors
H Donor LogD (pH = 5.5) 1.1714556 
LogD (pH = 7.4) -0.16816394  Log P 3.2256787 
Molar Refractivity 57.1408 cm3 Polarizability 20.877995 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
119-121°C expand Show data source
Hydrophobicity(logP)
4.041 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B585485 external link
Flecainide Acetate Impurity D.

REFERENCES

REFERENCES

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  • • Banitt, E., et al.: J. Med. Chem., 18, 1130 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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