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99163-12-9 molecular structure
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4-(pyridin-4-yl)benzaldehyde

ChemBase ID: 66438
Molecular Formular: C12H9NO
Molecular Mass: 183.20596
Monoisotopic Mass: 183.06841391
SMILES and InChIs

SMILES:
C(=O)c1ccc(cc1)c1ccncc1
Canonical SMILES:
O=Cc1ccc(cc1)c1ccncc1
InChI:
InChI=1S/C12H9NO/c14-9-10-1-3-11(4-2-10)12-5-7-13-8-6-12/h1-9H
InChIKey:
MBJXDIYHLGBQOT-UHFFFAOYSA-N

Cite this record

CBID:66438 http://www.chembase.cn/molecule-66438.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyridin-4-yl)benzaldehyde
IUPAC Traditional name
4-(pyridin-4-yl)benzaldehyde
Synonyms
4-pyridin-4-ylbenzaldehyde
4-(4-Pyridinyl)benzaldehyde
4-(4-Formylphenyl)pyridine
4-(Pyridin-4-yl)benzaldehyde
4-Pyridin-4-yl-benzaldehyde
4-(吡啶-4-基)苯甲醛
4-(4-吡啶基)苯甲醛
CAS Number
99163-12-9
MDL Number
MFCD02684110
PubChem SID
24883423
162032176
PubChem CID
639673

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.016788  LogD (pH = 7.4) 2.1138697 
Log P 2.1153011  Molar Refractivity 55.6213 cm3
Polarizability 22.338696 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
85-89 °C(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) 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
22-36/37/38 expand Show data source
Safety Statements
26-36/37/39 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
H302-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
97% expand Show data source
Empirical Formula (Hill Notation)
C12H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 645982 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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