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147991-84-2 molecular structure
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1,1,1-trifluorononan-2-ol

ChemBase ID: 10327
Molecular Formular: C9H17F3O
Molecular Mass: 198.2258896
Monoisotopic Mass: 198.12314982
SMILES and InChIs

SMILES:
CCCCCCCC(C(F)(F)F)O
Canonical SMILES:
CCCCCCCC(C(F)(F)F)O
InChI:
InChI=1S/C9H17F3O/c1-2-3-4-5-6-7-8(13)9(10,11)12/h8,13H,2-7H2,1H3
InChIKey:
ZPKPJIUKYONDSL-UHFFFAOYSA-N

Cite this record

CBID:10327 http://www.chembase.cn/molecule-10327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,1,1-trifluorononan-2-ol
IUPAC Traditional name
1,1,1-trifluorononan-2-ol
Synonyms
(S)-(-)-1,1,1-Trifluorononan-2-ol (>98% ee)
CAS Number
147991-84-2
MDL Number
MFCD06799353
PubChem SID
160973634
PubChem CID
3826802

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3826802 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.408001  H Acceptors
H Donor LogD (pH = 5.5) 3.5984595 
LogD (pH = 7.4) 3.5984173  Log P 3.59846 
Molar Refractivity 45.6592 cm3 Polarizability 17.258179 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
67-68°C/6mm expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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