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386704-04-7 molecular structure
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[6-(trifluoromethyl)pyridin-3-yl]methanol

ChemBase ID: 10050
Molecular Formular: C7H6F3NO
Molecular Mass: 177.1238496
Monoisotopic Mass: 177.04014848
SMILES and InChIs

SMILES:
c1c(ncc(c1)CO)C(F)(F)F
Canonical SMILES:
OCc1ccc(nc1)C(F)(F)F
InChI:
InChI=1S/C7H6F3NO/c8-7(9,10)6-2-1-5(4-12)3-11-6/h1-3,12H,4H2
InChIKey:
CBSXUFWMVOAHTK-UHFFFAOYSA-N

Cite this record

CBID:10050 http://www.chembase.cn/molecule-10050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[6-(trifluoromethyl)pyridin-3-yl]methanol
IUPAC Traditional name
[6-(trifluoromethyl)pyridin-3-yl]methanol
Synonyms
[6-(Trifluoromethyl)-3-pyridinyl]methanol
[6-(Trifluoromethyl)pyridin-3-yl]methanol
5-(Hydroxymethyl)-2-(trifluoromethyl)pyridine
6-(Trifluoromethyl)pyridine-3-methanol
6-三氟甲基-3-吡啶甲醇
CAS Number
386704-04-7
1736-71-6
MDL Number
MFCD01862648
PubChem SID
24883074
160973357
PubChem CID
3613895

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.638213  H Acceptors
H Donor LogD (pH = 5.5) 1.2519076 
LogD (pH = 7.4) 1.2519222  Log P 1.2519225 
Molar Refractivity 36.3187 cm3 Polarizability 13.225075 Å3
Polar Surface Area 33.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Boiling Point
100-102°C/0.75mm expand Show data source
100-102°C/1mm expand Show data source
Flash Point
>110 °C expand Show data source
>110°C expand Show data source
>230 °F expand Show data source
Density
1.394 expand Show data source
Storage Warning
Toxic/Corrosive/Irritant/Store under Argon expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
25-37/38-41-43 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301-H315-H317-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P301 + P310-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 3 expand Show data source
Purity
>95% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C7H6F3NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 640050 external link
Packaging
1, 5 g in glass bottle
Application
Reactant involved in synthesis of human 11β-hydroxysteroid dehydrogenase type 11

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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