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109993-33-1 molecular structure
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4,5,5-trifluoropent-4-en-1-ol

ChemBase ID: 12172
Molecular Formular: C5H7F3O
Molecular Mass: 140.1036896
Monoisotopic Mass: 140.0448995
SMILES and InChIs

SMILES:
C(O)CCC(=C(F)F)F
Canonical SMILES:
OCCCC(=C(F)F)F
InChI:
InChI=1S/C5H7F3O/c6-4(5(7)8)2-1-3-9/h9H,1-3H2
InChIKey:
FQJKNDRBOYATRC-UHFFFAOYSA-N

Cite this record

CBID:12172 http://www.chembase.cn/molecule-12172.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4,5,5-trifluoropent-4-en-1-ol
IUPAC Traditional name
4,5,5-trifluoropent-4-en-1-ol
Synonyms
4,5,5-Trifluoropent-4-en-1-ol
5-Hydroxy-1,1,2-trifluoropent-1-ene
4,5,5-Trifluoropent-4-en-1-ol 95%
CAS Number
109993-33-1
MDL Number
MFCD00156073
PubChem SID
160975479
PubChem CID
2777933

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2777933 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 0.7445654  Log P 0.7445654 
Molar Refractivity 38.1914 cm3 Polarizability 9.89533 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.958965 
H Acceptors H Donor
LogD (pH = 5.5) 0.7445654 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
48°C/10mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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