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127406-55-7 molecular structure
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4-(pyridin-3-yl)benzaldehyde

ChemBase ID: 50277
Molecular Formular: C12H9NO
Molecular Mass: 183.20596
Monoisotopic Mass: 183.06841391
SMILES and InChIs

SMILES:
c1(c2cnccc2)ccc(C=O)cc1
Canonical SMILES:
O=Cc1ccc(cc1)c1cccnc1
InChI:
InChI=1S/C12H9NO/c14-9-10-3-5-11(6-4-10)12-2-1-7-13-8-12/h1-9H
InChIKey:
NXZUVHZZIZHEOP-UHFFFAOYSA-N

Cite this record

CBID:50277 http://www.chembase.cn/molecule-50277.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(pyridin-3-yl)benzaldehyde
IUPAC Traditional name
4-(pyridin-3-yl)benzaldehyde
Synonyms
4-(3-Pyridinyl)benzaldehyde
4-pyrid-3-ylbenzaldehyde
4-Pyridin-3-yl-benzaldehyde
4-(3-Pyridyl)benzaldehyde
4-(Pyridin-3-yl)benzaldehyde
4-(Pyridin-3-yl)benzaldehyde 97%
4-(Pyridin-3-yl)benzaldehyde
4-(3-吡啶基)苯甲醛
CAS Number
127406-55-7
MDL Number
MFCD01631910
PubChem SID
24884975
162055040
PubChem CID
3693046

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.0572815  LogD (pH = 7.4) 2.1145074 
Log P 2.1153011  Molar Refractivity 55.6213 cm3
Polarizability 22.34095 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
51.7-53.7°C expand Show data source
52-57 °C expand Show data source
52-57°C expand Show data source
Storage Warning
Air Sensitive expand Show data source
IRRITANT expand Show data source
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 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
P280G-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
98% expand Show data source
Empirical Formula (Hill Notation)
C12H9NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 668303 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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