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652-03-9 molecular structure
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tetrafluorobenzene-1,2-dicarboxylic acid

ChemBase ID: 9702
Molecular Formular: C8H2F4O4
Molecular Mass: 238.0926928
Monoisotopic Mass: 237.98892142
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)C(=O)O)C(=O)O)F)F)F
Canonical SMILES:
OC(=O)c1c(C(=O)O)c(F)c(c(c1F)F)F
InChI:
InChI=1S/C8H2F4O4/c9-3-1(7(13)14)2(8(15)16)4(10)6(12)5(3)11/h(H,13,14)(H,15,16)
InChIKey:
YJLVXRPNNDKMMO-UHFFFAOYSA-N

Cite this record

CBID:9702 http://www.chembase.cn/molecule-9702.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrafluorobenzene-1,2-dicarboxylic acid
IUPAC Traditional name
tetrafluorophthalic acid
Synonyms
Tetrafluorophthalic acid
3,4,5,6-Tetrafluorobenzene-1,2-dicarboxylic acid
Tetrafluorophthalic acid 98%
2,3,5,6-TETRAFLUORO TEREPHTHALIC ACID
Tetrafluorophthalic acid
四氟邻苯二甲酸
CAS Number
652-03-9
EC Number
211-483-4
MDL Number
MFCD00002407
Beilstein Number
2057012
PubChem SID
160973009
24851795
24859905
PubChem CID
69544

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 1.6946766  H Acceptors
H Donor LogD (pH = 5.5) -2.7074773 
LogD (pH = 7.4) -4.628507  Log P 1.8592194 
Molar Refractivity 41.436 cm3 Polarizability 14.766486 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
152-154 °C(lit.) expand Show data source
152-154°C expand Show data source
162-164°C expand Show data source
ca 156°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
90% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Impurities
5-10% water expand Show data source
Linear Formula
C6F4-1,2-(CO2H)2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05221501 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 196800 external link
Packaging
5 g in glass bottle
Sigma Aldrich - 332534 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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