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163083-48-5 molecular structure
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6-methyl-2-nitropyridin-3-yl trifluoromethanesulfonate

ChemBase ID: 136568
Molecular Formular: C7H5F3N2O5S
Molecular Mass: 286.1852096
Monoisotopic Mass: 285.98712693
SMILES and InChIs

SMILES:
Cc1ccc(c(n1)[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
Canonical SMILES:
Cc1ccc(c(n1)[N+](=O)[O-])OS(=O)(=O)C(F)(F)F
InChI:
InChI=1S/C7H5F3N2O5S/c1-4-2-3-5(6(11-4)12(13)14)17-18(15,16)7(8,9)10/h2-3H,1H3
InChIKey:
TZAHUIAESWUDID-UHFFFAOYSA-N

Cite this record

CBID:136568 http://www.chembase.cn/molecule-136568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methyl-2-nitropyridin-3-yl trifluoromethanesulfonate
IUPAC Traditional name
6-methyl-2-nitropyridin-3-yl trifluoromethanesulfonate
Synonyms
6-Methyl-2-nitro-3-pyridyl triflate
6-Methyl-2-nitro-3-pyridyl trifluoromethanesulfonate
CAS Number
163083-48-5
PubChem SID
24883720
162230838
PubChem CID
10902193

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
649937 external link Add to cart Please log in.
Data Source Data ID
PubChem 10902193 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6320956  LogD (pH = 7.4) 2.6320956 
Log P 2.6320956  Molar Refractivity 51.3146 cm3
Polarizability 19.815018 Å3 Polar Surface Area 102.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.536 g/mL at 25 °C 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
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
25-36/37/38-43 expand Show data source
Safety Statements
26-36/37-45 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H300-H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P264-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
97% expand Show data source
Empirical Formula (Hill Notation)
C7H5F3N2O5S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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