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129560-99-2 molecular structure
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4-(2,2,2-trifluoroethoxy)phenol

ChemBase ID: 98601
Molecular Formular: C8H7F3O2
Molecular Mass: 192.1351896
Monoisotopic Mass: 192.03981412
SMILES and InChIs

SMILES:
Oc1ccc(cc1)OCC(F)(F)F
Canonical SMILES:
FC(COc1ccc(cc1)O)(F)F
InChI:
InChI=1S/C8H7F3O2/c9-8(10,11)5-13-7-3-1-6(12)2-4-7/h1-4,12H,5H2
InChIKey:
CWLQMEMHOVBEGW-UHFFFAOYSA-N

Cite this record

CBID:98601 http://www.chembase.cn/molecule-98601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,2,2-trifluoroethoxy)phenol
IUPAC Traditional name
4-(2,2,2-trifluoroethoxy)phenol
Synonyms
4-(2,2,2-Trifluoroethoxy)phenol
CAS Number
129560-99-2
MDL Number
MFCD04972983
PubChem SID
162084997
PubChem CID
13085348

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 13085348 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.898933  H Acceptors
H Donor LogD (pH = 5.5) 2.4670882 
LogD (pH = 7.4) 2.4657383  Log P 2.4671054 
Molar Refractivity 39.9522 cm3 Polarizability 14.776032 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60 - 62°C expand Show data source
Hydrophobicity(logP)
2.367 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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