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502925-47-5 molecular structure
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6-(4-methoxyphenyl)pyridine-2-carbaldehyde

ChemBase ID: 144589
Molecular Formular: C13H11NO2
Molecular Mass: 213.23194
Monoisotopic Mass: 213.0789786
SMILES and InChIs

SMILES:
COc1ccc(cc1)c1cccc(n1)C=O
Canonical SMILES:
COc1ccc(cc1)c1cccc(n1)C=O
InChI:
InChI=1S/C13H11NO2/c1-16-12-7-5-10(6-8-12)13-4-2-3-11(9-15)14-13/h2-9H,1H3
InChIKey:
JLUDQJVIZSPJFQ-UHFFFAOYSA-N

Cite this record

CBID:144589 http://www.chembase.cn/molecule-144589.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(4-methoxyphenyl)pyridine-2-carbaldehyde
IUPAC Traditional name
6-(4-methoxyphenyl)pyridine-2-carbaldehyde
Synonyms
6-(4-Methoxyphenyl)pyridine-2-carbaldehyde
6-(4-Methoxyphenyl)-2-pyridinecarboxaldehyde
6-(4-METHOXYPHENYL)PYRIDINE-2-CARBALDEHYDE
6-(4-甲氧基苯基)-2-吡啶甲醛
6-(4-甲氧基苯基)吡啶-2-醛
CAS Number
502925-47-5
MDL Number
MFCD06410025
PubChem SID
24884123
162238801
PubChem CID
16217969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16217969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0167315  LogD (pH = 7.4) 3.018007 
Log P 3.0180233  Molar Refractivity 61.3273 cm3
Polarizability 24.819632 Å3 Polar Surface Area 39.19 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
82-85 °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
26-36/39 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
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C13H11NO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 655783 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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