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652-34-6 molecular structure
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2,3,5,6-tetrafluoro-4-hydroxybenzoic acid

ChemBase ID: 57334
Molecular Formular: C7H2F4O3
Molecular Mass: 210.0825928
Monoisotopic Mass: 209.9940068
SMILES and InChIs

SMILES:
Fc1c(C(=O)O)c(F)c(F)c(c1F)O
Canonical SMILES:
Fc1c(O)c(F)c(c(c1F)C(=O)O)F
InChI:
InChI=1S/C7H2F4O3/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h12H,(H,13,14)
InChIKey:
FTLHGQOBAPTEHE-UHFFFAOYSA-N

Cite this record

CBID:57334 http://www.chembase.cn/molecule-57334.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,5,6-tetrafluoro-4-hydroxybenzoic acid
IUPAC Traditional name
2,3,5,6-tetrafluoro-4-hydroxybenzoic acid
Synonyms
4-Carboxy-2,3,5,6-tetrafluorophenol
4-Hydroxy-2,3,5,6-tetrafluorobenzoic acid
2,3,5,6-Tetrafluoro-4-hydroxybenzoic acid
4-Hydroxy-2,3,5,6-tetrafluorobenzoic acid
2,3,5,6-Tetrafluoro-4-hydroxybenzoic acid
4-羟基-2,3,5,6-四氟苯甲酸
CAS Number
652-34-6
MDL Number
MFCD00129952
Beilstein Number
986011
PubChem SID
162062097
PubChem CID
98835

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 98835 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2181969  H Acceptors
H Donor LogD (pH = 5.5) -1.2355046 
LogD (pH = 7.4) -2.6027007  Log P 1.8980712 
Molar Refractivity 36.1607 cm3 Polarizability 12.930037 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
148-150°C expand Show data source
148-150°C dec. 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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