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122056-08-0 molecular structure
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2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol

ChemBase ID: 11984
Molecular Formular: C11H8F6O
Molecular Mass: 270.1710392
Monoisotopic Mass: 270.0479342
SMILES and InChIs

SMILES:
c1c(ccc(c1)C(C(F)(F)F)(C(F)(F)F)O)C=C
Canonical SMILES:
C=Cc1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O
InChI:
InChI=1S/C11H8F6O/c1-2-7-3-5-8(6-4-7)9(18,10(12,13)14)11(15,16)17/h2-6,18H,1H2
InChIKey:
RHDPTOIUYREFCO-UHFFFAOYSA-N

Cite this record

CBID:11984 http://www.chembase.cn/molecule-11984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
IUPAC Traditional name
2-(4-ethenylphenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
Synonyms
1,1,1,3,3,3-Hexafluoro-2-(4-vinylphenyl)-propan-2-ol
4-HFA-ST
4-(1,1,1,3,3,3-Hexafluoro-2-hydroxyprop-2-yl)styrene
1-Ethenyl-4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop-2-yl)benzene
1,1,1,3,3,3-Hexafluoro-2-(4-vinylphenyl)propan-2-ol 97%
CAS Number
122056-08-0
MDL Number
MFCD04038310
PubChem SID
160975291
PubChem CID
2782377

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2782377 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.423181  H Acceptors
H Donor LogD (pH = 5.5) 3.831179 
LogD (pH = 7.4) 3.5471444  Log P 3.8363264 
Molar Refractivity 53.0202 cm3 Polarizability 18.982979 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
74-75°C/3mm 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

Apollo Scientific Apollo Scientific
Apollo Scientific Ltd - PC5582 external link
Inhibited with 0.01% BHT

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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