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219581-07-4 molecular structure
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3-fluoro-4-(trifluoromethyl)phenol

ChemBase ID: 100649
Molecular Formular: C7H4F4O
Molecular Mass: 180.0996728
Monoisotopic Mass: 180.01982763
SMILES and InChIs

SMILES:
FC(c1c(cc(cc1)O)F)(F)F
Canonical SMILES:
Oc1ccc(c(c1)F)C(F)(F)F
InChI:
InChI=1S/C7H4F4O/c8-6-3-4(12)1-2-5(6)7(9,10)11/h1-3,12H
InChIKey:
XTLJKHBPNDOAGE-UHFFFAOYSA-N

Cite this record

CBID:100649 http://www.chembase.cn/molecule-100649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-fluoro-4-(trifluoromethyl)phenol
IUPAC Traditional name
3-fluoro-4-(trifluoromethyl)phenol
Synonyms
3-Fluoro-4-(trifluoromethyl)phenol
2-Fluoro-4-hydroxybenzotrifluoride 98%
CAS Number
219581-07-4
MDL Number
MFCD00236301
PubChem SID
162086676
PubChem CID
2774800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2774800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.421348  H Acceptors
H Donor LogD (pH = 5.5) 2.6897142 
LogD (pH = 7.4) 2.651008  Log P 2.6902308 
Molar Refractivity 34.229 cm3 Polarizability 12.145211 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Toxic expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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