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1201-31-6 molecular structure
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2,3,4,5-tetrafluorobenzoic acid

ChemBase ID: 8037
Molecular Formular: C7H2F4O2
Molecular Mass: 194.0831928
Monoisotopic Mass: 193.99909218
SMILES and InChIs

SMILES:
O=C(O)c1cc(F)c(c(c1F)F)F
Canonical SMILES:
OC(=O)c1cc(F)c(c(c1F)F)F
InChI:
InChI=1S/C7H2F4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1H,(H,12,13)
InChIKey:
SFKRXQKJTIYUAG-UHFFFAOYSA-N

Cite this record

CBID:8037 http://www.chembase.cn/molecule-8037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,4,5-tetrafluorobenzoic acid
IUPAC Traditional name
2,3,4,5-tetrafluorobenzoic acid
Synonyms
2,3,4,5-Tetrafluorobenzoic acid
2,3,4,5-Tetrafluorobenzoic acid 99%
perfluorobenzoic acid
Pentafluorobenzoic acid
2,3,4,5-Tetrafluorobenzoic acid
2,3,4,5-四氟苯甲酸
CAS Number
1201-31-6
602-94-8
EC Number
000-000-0
MDL Number
MFCD00009613
Beilstein Number
2052670
PubChem SID
160971344
24859577
PubChem CID
24898625
297549
Wikipedia Title
Pentafluorobenzoic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.846471  H Acceptors
H Donor LogD (pH = 5.5) -0.3986012 
LogD (pH = 7.4) -1.2885838  Log P 2.2016366 
Molar Refractivity 34.1798 cm3 Polarizability 12.170589 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
very soluble in water expand Show data source
Apperance
White crystalline powder expand Show data source
Melting Point
100-102 expand Show data source
85-87 °C(lit.) expand Show data source
85-87°C expand Show data source
85-87°C expand Show data source
Boiling Point
220 expand Show data source
Flash Point
87 expand Show data source
Density
1.942 g/cm^3 expand Show data source
pKa
1.60 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
Drug 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 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
Main Hazard
Danger, toxic expand Show data source
NFPA704
NFPA 704 diagram
0
2
0
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
98% expand Show data source
98+% expand Show data source
99% expand Show data source
Linear Formula
HC6F4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich Wikipedia Wikipedia
Sigma Aldrich - 326267 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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