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7216-42-4 molecular structure
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4-formylpyridin-1-ium-1-olate

ChemBase ID: 147143
Molecular Formular: C6H5NO2
Molecular Mass: 123.1094
Monoisotopic Mass: 123.03202841
SMILES and InChIs

SMILES:
c1c[n+](ccc1C=O)[O-]
Canonical SMILES:
O=Cc1cc[n+](cc1)[O-]
InChI:
InChI=1S/C6H5NO2/c8-5-6-1-3-7(9)4-2-6/h1-5H
InChIKey:
ZAZQKVZJRMHPQP-UHFFFAOYSA-N

Cite this record

CBID:147143 http://www.chembase.cn/molecule-147143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-formylpyridin-1-ium-1-olate
IUPAC Traditional name
4-formylpyridin-1-ium-1-olate
Synonyms
4-Pyridinecarboxaldehyde N-oxide
4-吡啶醛 N-氧化物
CAS Number
7216-42-4
EC Number
230-602-0
MDL Number
MFCD00167384
PubChem SID
162241334
24859482
PubChem CID
81636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
324965 external link Add to cart Please log in.
Data Source Data ID
PubChem 81636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7920834  LogD (pH = 7.4) -0.79208124 
Log P -0.7920812  Molar Refractivity 34.1746 cm3
Polarizability 11.821206 Å3 Polar Surface Area 42.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-152 °C(lit.) 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
26-36 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
97% expand Show data source
Empirical Formula (Hill Notation)
C6H5NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 324965 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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