Home > Compound List > Compound details
882980-43-0 molecular structure
click picture or here to close

2-(benzyloxy)-1-methylpyridin-1-ium trifluoromethanesulfonate

ChemBase ID: 141327
Molecular Formular: C14H14F3NO4S
Molecular Mass: 349.3254696
Monoisotopic Mass: 349.05956359
SMILES and InChIs

SMILES:
C[n+]1ccccc1OCc1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
Canonical SMILES:
[O-]S(=O)(=O)C(F)(F)F.C[n+]1ccccc1OCc1ccccc1
InChI:
InChI=1S/C13H14NO.CHF3O3S/c1-14-10-6-5-9-13(14)15-11-12-7-3-2-4-8-12;2-1(3,4)8(5,6)7/h2-10H,11H2,1H3;(H,5,6,7)/q+1;/p-1
InChIKey:
DUXHYQYOPHEFGC-UHFFFAOYSA-M

Cite this record

CBID:141327 http://www.chembase.cn/molecule-141327.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(benzyloxy)-1-methylpyridin-1-ium trifluoromethanesulfonate
IUPAC Traditional name
2-(benzyloxy)-1-methylpyridin-1-ium triflate
Synonyms
Bn-OPT
Dudley Reagent
2-Benzyloxy-1-methylpyridinium triflate
Dudley 试剂
2-苄氧基-1-甲基吡啶三氟甲磺酸盐
CAS Number
882980-43-0
MDL Number
MFCD09265129
PubChem SID
24885507
162235561
PubChem CID
11566456

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
679674 external link Add to cart Please log in.
Data Source Data ID
PubChem 11566456 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.5317022  LogD (pH = 7.4) -1.5317022 
Log P -1.5317022  Molar Refractivity 60.3856 cm3
Polarizability 23.574244 Å3 Polar Surface Area 13.11 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-91 °C expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C14H14F3NO4S expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 679674 external link
Packaging
1, 5 g in glass bottle
Legal Information
Sold under license from FSURF, US patent 7,754,909 and related patents apply. Label license, without restriction to scale, is granted to end-user upon purchase.
Application
Dudley Reagents
• Novel reagent for benzyl protection of alcohols under neutral conditions.1,2 Promotes selective formation of benzyl esters of carboxylic acids in presence of triethylamine.3

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