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1121586-22-8 molecular structure
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[3,5-bis(trifluoromethoxy)phenyl]methanol

ChemBase ID: 180046
Molecular Formular: C9H6F6O3
Molecular Mass: 276.1325592
Monoisotopic Mass: 276.02211337
SMILES and InChIs

SMILES:
C(c1cc(cc(c1)OC(F)(F)F)OC(F)(F)F)O
Canonical SMILES:
OCc1cc(cc(c1)OC(F)(F)F)OC(F)(F)F
InChI:
InChI=1S/C9H6F6O3/c10-8(11,12)17-6-1-5(4-16)2-7(3-6)18-9(13,14)15/h1-3,16H,4H2
InChIKey:
QYGQPWWIBDHPFX-UHFFFAOYSA-N

Cite this record

CBID:180046 http://www.chembase.cn/molecule-180046.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[3,5-bis(trifluoromethoxy)phenyl]methanol
IUPAC Traditional name
[3,5-bis(trifluoromethoxy)phenyl]methanol
Synonyms
3,5-Bis(Trifluoromethoxy)benzyl alcohol
CAS Number
1121586-22-8
PubChem SID
164235956
PubChem CID
53484250

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Chemik
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Data Source Data ID
PubChem 53484250 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 17.323448 Å3 Polar Surface Area 38.69 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 14.770075  H Acceptors
H Donor LogD (pH = 5.5) 4.068119 
LogD (pH = 7.4) 4.068119  Log P 4.068119 
Molar Refractivity 39.0145 cm3

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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