Home > Compound List > Compound details
207511-18-0 molecular structure
click picture or here to close

4-methoxypyridin-1-ium-1-olate

ChemBase ID: 152036
Molecular Formular: C6H7NO2
Molecular Mass: 125.12528
Monoisotopic Mass: 125.04767847
SMILES and InChIs

SMILES:
COc1cc[n+](cc1)[O-]
Canonical SMILES:
COc1cc[n+](cc1)[O-]
InChI:
InChI=1S/C6H7NO2/c1-9-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey:
BOFAIBPJCWFJFT-UHFFFAOYSA-N

Cite this record

CBID:152036 http://www.chembase.cn/molecule-152036.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methoxypyridin-1-ium-1-olate
IUPAC Traditional name
4-methoxypyridin-1-ium-1-olate
Synonyms
4-Methoxypyridine-N-oxide
4-Methoxypyridine N-oxide
4-Methoxypyridine N-oxide hydrate
4-METHOXYPYRIDINE N-OXIDE
4-甲氧基吡啶 N-氧化物
4-甲氧基吡啶 N-氧化物 水合物
4-甲氧基吡啶 N-氧化水合物
CAS Number
207511-18-0
1122-96-9
EC Number
214-367-1
MDL Number
MFCD00006207
MFCD00149410
Beilstein Number
115212
PubChem SID
162246182
24883946
PubChem CID
70743

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6622695  LogD (pH = 7.4) -0.662255 
Log P -0.6622548  Molar Refractivity 33.6766 cm3
Polarizability 12.429169 Å3 Polar Surface Area 36.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
white to light yellow solid expand Show data source
Melting Point
73-79 °C expand Show data source
78-81°C expand Show data source
99-104°C expand Show data source
Storage Warning
Hygroscopic expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
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
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥90% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C6H7NO2 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 65335 external link
Packaging
25 g in glass bottle

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