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10009-25-3 molecular structure
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4-(1,1,2,2-tetrafluoroethoxy)benzoic acid

ChemBase ID: 7112
Molecular Formular: C9H6F4O3
Molecular Mass: 238.1357528
Monoisotopic Mass: 238.02530693
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(=O)O)OC(C(F)F)(F)F
Canonical SMILES:
FC(C(Oc1ccc(cc1)C(=O)O)(F)F)F
InChI:
InChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-3-1-5(2-4-6)7(14)15/h1-4,8H,(H,14,15)
InChIKey:
SVGWTILJZWYEMD-UHFFFAOYSA-N

Cite this record

CBID:7112 http://www.chembase.cn/molecule-7112.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1,1,2,2-tetrafluoroethoxy)benzoic acid
IUPAC Traditional name
4-(1,1,2,2-tetrafluoroethoxy)benzoic acid
Synonyms
4-(1,1,2,2-Tetrafluoroethoxy)benzoic acid
4-(1,1,2,2-Tetrafluoroethoxy)benzoic acid 97%
4-(1,1,2,2-Tetrafluoroethoxy)benzoic acid
4-(1,1,2,2-四氟乙氧基)苯甲酸
CAS Number
10009-25-3
MDL Number
MFCD00155926
PubChem SID
160970419
24879248
PubChem CID
2776639

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.2697735  H Acceptors
H Donor LogD (pH = 5.5) 1.5347445 
LogD (pH = 7.4) -0.1971595  Log P 2.787632 
Molar Refractivity 44.9029 cm3 Polarizability 16.568146 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
175-179 °C(lit.) expand Show data source
176-177°C expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Linear Formula
F2CHCF2OC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 552194 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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