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2358-54-5 molecular structure
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2-(2,2,2-trifluoroethoxy)ethan-1-ol

ChemBase ID: 97521
Molecular Formular: C4H7F3O2
Molecular Mass: 144.0923896
Monoisotopic Mass: 144.03981412
SMILES and InChIs

SMILES:
O(CC(F)(F)F)CCO
Canonical SMILES:
OCCOCC(F)(F)F
InChI:
InChI=1S/C4H7F3O2/c5-4(6,7)3-9-2-1-8/h8H,1-3H2
InChIKey:
HRBLSBRWIWIOGW-UHFFFAOYSA-N

Cite this record

CBID:97521 http://www.chembase.cn/molecule-97521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,2,2-trifluoroethoxy)ethan-1-ol
IUPAC Traditional name
2-(2,2,2-trifluoroethoxy)ethanol
Synonyms
5,5,5-Trifluoro-3-oxapentan-1-ol
1-Hydroxy-5,5,5-trifluoro-3-oxapentane
2-(2,2,2-Trifluoroethoxy)ethan-1-ol 97+%
2-(2,2,2-trifluoroethoxy)ethan-1-ol
CAS Number
2358-54-5
MDL Number
MFCD00462508
PubChem SID
162084128
PubChem CID
255854

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 255854 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 24.7549 cm3 Polarizability 9.227428 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.120686 
H Acceptors H Donor
LogD (pH = 5.5) 0.38954365  LogD (pH = 7.4) 0.38954365 
Log P 0.38954365 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
84°C/80mm expand Show data source
Hydrophobicity(logP)
0.047 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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