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121170-45-4 molecular structure
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(2R)-1,1,1-trifluorooctan-2-ol

ChemBase ID: 150766
Molecular Formular: C8H15F3O
Molecular Mass: 184.1993096
Monoisotopic Mass: 184.10749976
SMILES and InChIs

SMILES:
CCCCCC[C@H](C(F)(F)F)O
Canonical SMILES:
CCCCCC[C@H](C(F)(F)F)O
InChI:
InChI=1S/C8H15F3O/c1-2-3-4-5-6-7(12)8(9,10)11/h7,12H,2-6H2,1H3/t7-/m1/s1
InChIKey:
INAIBHXNHIEDAM-SSDOTTSWSA-N

Cite this record

CBID:150766 http://www.chembase.cn/molecule-150766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-1,1,1-trifluorooctan-2-ol
IUPAC Traditional name
(2R)-1,1,1-trifluorooctan-2-ol
Synonyms
(R)-(+)-1,1,1-Trifluoro-2-octanol
(R)-(+)-1,1,1-三氟-2-辛醇
CAS Number
121170-45-4
MDL Number
MFCD03093951
PubChem SID
24878199
162244926
PubChem CID
2779099

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
537187 external link Add to cart Please log in.
Data Source Data ID
PubChem 2779099 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.408001  H Acceptors
H Donor LogD (pH = 5.5) 3.1538906 
LogD (pH = 7.4) 3.1538486  Log P 3.1538913 
Molar Refractivity 41.0582 cm3 Polarizability 15.4624405 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)
Flash Point
158 °F expand Show data source
70 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Linear Formula
CF3(CH(OH)CH2)5CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 537187 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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