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99970-84-0 molecular structure
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2-(4-formylpyridin-2-yl)pyridine-4-carbaldehyde

ChemBase ID: 52693
Molecular Formular: C12H8N2O2
Molecular Mass: 212.20412
Monoisotopic Mass: 212.05857751
SMILES and InChIs

SMILES:
c1cc(cc(n1)c1nccc(c1)C=O)C=O
Canonical SMILES:
O=Cc1ccnc(c1)c1nccc(c1)C=O
InChI:
InChI=1S/C12H8N2O2/c15-7-9-1-3-13-11(5-9)12-6-10(8-16)2-4-14-12/h1-8H
InChIKey:
UJCACAOPZBJKIW-UHFFFAOYSA-N

Cite this record

CBID:52693 http://www.chembase.cn/molecule-52693.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-formylpyridin-2-yl)pyridine-4-carbaldehyde
IUPAC Traditional name
2-(4-formylpyridin-2-yl)pyridine-4-carbaldehyde
Synonyms
2,2'-Bipyridine-4,4'-dicarbaldehyde
2,2′-Bipyridine-4,4′-dicarboxaldehyde
[2,2'-Bipyridine]-4,4'-dicarbaldehyde
2,2′-联吡啶-4,4′-二甲醛
CAS Number
99970-84-0
MDL Number
MFCD00667770
PubChem SID
24871033
162057456
PubChem CID
4171663

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3817984  LogD (pH = 7.4) 1.3818313 
Log P 1.3818316  Molar Refractivity 59.3044 cm3
Polarizability 23.281403 Å3 Polar Surface Area 59.92 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
188 °C (dec.)(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
TSCA Listed
false 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
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C12H8N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 474665 external link
Packaging
500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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