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10008-97-6 molecular structure
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2-(1,1,2,2-tetrafluoroethoxy)benzoic acid

ChemBase ID: 99055
Molecular Formular: C9H6F4O3
Molecular Mass: 238.1357528
Monoisotopic Mass: 238.02530693
SMILES and InChIs

SMILES:
O(c1c(cccc1)C(=O)O)C(C(F)F)(F)F
Canonical SMILES:
FC(C(Oc1ccccc1C(=O)O)(F)F)F
InChI:
InChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-4-2-1-3-5(6)7(14)15/h1-4,8H,(H,14,15)
InChIKey:
SKLLNTQHBPZMDI-UHFFFAOYSA-N

Cite this record

CBID:99055 http://www.chembase.cn/molecule-99055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(1,1,2,2-tetrafluoroethoxy)benzoic acid
IUPAC Traditional name
2-(1,1,2,2-tetrafluoroethoxy)benzoic acid
Synonyms
2-(1,1,2,2-Tetrafluoroethoxy)benzoic acid
2-(2H-Perfluoroethoxy)benzoic acid 98%
CAS Number
10008-97-6
MDL Number
MFCD03094352
PubChem SID
162085352
PubChem CID
2778523

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2778523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5759711  H Acceptors
H Donor LogD (pH = 5.5) 0.86910206 
LogD (pH = 7.4) -0.5636426  Log P 2.787632 
Molar Refractivity 44.9029 cm3 Polarizability 16.570478 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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