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96254-05-6 molecular structure
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pyridin-2-yl 2,2,2-trifluoroacetate

ChemBase ID: 137549
Molecular Formular: C7H4F3NO2
Molecular Mass: 191.1073696
Monoisotopic Mass: 191.01941303
SMILES and InChIs

SMILES:
c1ccnc(c1)OC(=O)C(F)(F)F
Canonical SMILES:
O=C(C(F)(F)F)Oc1ccccn1
InChI:
InChI=1S/C7H4F3NO2/c8-7(9,10)6(12)13-5-3-1-2-4-11-5/h1-4H
InChIKey:
BJCXMOBNIFBHBJ-UHFFFAOYSA-N

Cite this record

CBID:137549 http://www.chembase.cn/molecule-137549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridin-2-yl 2,2,2-trifluoroacetate
IUPAC Traditional name
pyridin-2-yl 2,2,2-trifluoroacetate
Synonyms
2-Pyridyl trifluoroacetate
2-(Trifluoroacetoxy)pyridine
2-吡啶基三氟乙酸酯
2-(三氟乙酰氧基)吡啶
CAS Number
96254-05-6
MDL Number
MFCD00192522
Beilstein Number
3607316
PubChem SID
24889514
162231811
PubChem CID
4638214

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4638214 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0880742  LogD (pH = 7.4) 2.089601 
Log P 2.0896206  Molar Refractivity 36.3572 cm3
Polarizability 13.521415 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
60 °C/0.3 mmHg(lit.) expand Show data source
Flash Point
122 °F expand Show data source
50 °C expand Show data source
Density
1.356 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.421(lit.) expand Show data source
n20/D 1.422 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 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
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-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 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C7H4F3NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 91671 external link
Other Notes
Mild trifluoroacetylating agent for amines, alcohols and phenols, no base needs to be added1
Packaging
10 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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