Home > Compound List > Compound details
138624-99-4 molecular structure
click picture or here to close

2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-ol

ChemBase ID: 272003
Molecular Formular: C7H6F3NO
Molecular Mass: 177.1238496
Monoisotopic Mass: 177.04014848
SMILES and InChIs

SMILES:
C(C(c1cnccc1)O)(F)(F)F
Canonical SMILES:
OC(C(F)(F)F)c1cccnc1
InChI:
InChI=1S/C7H6F3NO/c8-7(9,10)6(12)5-2-1-3-11-4-5/h1-4,6,12H
InChIKey:
LHXKPHQPUHHFQW-UHFFFAOYSA-N

Cite this record

CBID:272003 http://www.chembase.cn/molecule-272003.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-ol
IUPAC Traditional name
2,2,2-trifluoro-1-(pyridin-3-yl)ethanol
Synonyms
2,2,2-trifluoro-1-(pyridin-3-yl)ethan-1-ol
2,2,2-Trifluoro-1-(pyridin-3-yl)ethanol
CAS Number
138624-99-4
MDL Number
MFCD16067922
PubChem SID
164327913
PubChem CID
11217557

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11217557 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.524986  H Acceptors
H Donor LogD (pH = 5.5) 0.9522239 
LogD (pH = 7.4) 1.0020723  Log P 1.0030869 
Molar Refractivity 35.8373 cm3 Polarizability 13.234892 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
64 - 66°C expand Show data source
Hydrophobicity(logP)
0.38 expand Show data source
Purity
95% expand Show data source
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle