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771-63-1 molecular structure
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tetrafluorobenzene-1,4-diol

ChemBase ID: 9580
Molecular Formular: C6H2F4O2
Molecular Mass: 182.0724928
Monoisotopic Mass: 181.99909218
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)O)F)F)O)F
Canonical SMILES:
Oc1c(F)c(F)c(c(c1F)F)O
InChI:
InChI=1S/C6H2F4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
InChIKey:
ZSDAMBJDFDRLSS-UHFFFAOYSA-N

Cite this record

CBID:9580 http://www.chembase.cn/molecule-9580.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetrafluorobenzene-1,4-diol
IUPAC Traditional name
tetrafluorobenzene-1,4-diol
Synonyms
Tetrafluorohydroquinone
Tetrafluorobenzene-1,4-diol
1,4-Dihydroxy-2,3,5,6-tetrafluorobenzene
Tetrafluorohydroquinone
Perfluorobenzene-1,4-diol 98%
2,3,5,6-Tetrafluorohydroquinone
四氟喹酮
2,3,5,6-四氟对苯二酚
CAS Number
771-63-1
EC Number
212-237-9
MDL Number
MFCD00002340
PubChem SID
24846641
160972887
PubChem CID
69870

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.17979  H Acceptors
H Donor LogD (pH = 5.5) 1.8551408 
LogD (pH = 7.4) 0.6592519  Log P 1.9369229 
Molar Refractivity 30.8854 cm3 Polarizability 11.091209 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
168-170°C expand Show data source
168-170°C expand Show data source
172-174 °C(lit.) expand Show data source
172-174°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
Harmful Harmful (Xn) 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
22-41 expand Show data source
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H318 expand Show data source
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
C6F4-1,4-(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 104361 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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