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464-05-1 molecular structure
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pyridine; trifluoroacetic acid

ChemBase ID: 104570
Molecular Formular: C7H6F3NO2
Molecular Mass: 193.1232496
Monoisotopic Mass: 193.0350631
SMILES and InChIs

SMILES:
OC(=O)C(F)(F)F.c1ccncc1
Canonical SMILES:
c1cccnc1.OC(=O)C(F)(F)F
InChI:
InChI=1S/C5H5N.C2HF3O2/c1-2-4-6-5-3-1;3-2(4,5)1(6)7/h1-5H;(H,6,7)
InChIKey:
NRTYMEPCRDJMPZ-UHFFFAOYSA-N

Cite this record

CBID:104570 http://www.chembase.cn/molecule-104570.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridine; trifluoroacetic acid
IUPAC Traditional name
pyridine; trifluoroacetic acid
Synonyms
Trifluoroacetic acid pyridine salt
Pyridine trifluoroacetate
Pyridinium trifluoroacetate
Pyridine trifluoroacetate salt
PYRIDINIUM TRIFLUOROACETATE
三氟乙酸 吡啶盐
三氟乙酸吡啶
三氟乙酸吡啶鎓
CAS Number
464-05-1
EC Number
207-345-8
MDL Number
MFCD00013072
Beilstein Number
3735993
PubChem SID
24852871
24888054
162092783
PubChem CID
309472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 309472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9503416  H Acceptors
H Donor LogD (pH = 5.5) -2.5809014 
LogD (pH = 7.4) -2.6199632  Log P 0.90898293 
Molar Refractivity 13.6539 cm3 Polarizability 5.227252 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
81-85 °C expand Show data source
83-86 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥98.0% (NT) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H6F3NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 215139 external link
Packaging
100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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