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34122-28-6 molecular structure
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4-(3-phenylpropyl)pyridin-1-ium-1-olate

ChemBase ID: 150815
Molecular Formular: C14H15NO
Molecular Mass: 213.275
Monoisotopic Mass: 213.11536411
SMILES and InChIs

SMILES:
c1ccc(cc1)CCCc1cc[n+](cc1)[O-]
Canonical SMILES:
[O-][n+]1ccc(cc1)CCCc1ccccc1
InChI:
InChI=1S/C14H15NO/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2
InChIKey:
OOFBEJNEUVLZOW-UHFFFAOYSA-N

Cite this record

CBID:150815 http://www.chembase.cn/molecule-150815.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-phenylpropyl)pyridin-1-ium-1-olate
IUPAC Traditional name
4-(3-phenylpropyl)pyridin-1-ium-1-olate
Synonyms
4-(3-Phenylpropyl)pyridine N-oxide
4-(3-苯丙基)吡啶氮氧化物
CAS Number
34122-28-6
MDL Number
MFCD00129033
PubChem SID
24870403
162244975
PubChem CID
688320

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
467367 external link Add to cart Please log in.
Data Source Data ID
PubChem 688320 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4763155  LogD (pH = 7.4) 2.4763474 
Log P 2.476348  Molar Refractivity 66.5298 cm3
Polarizability 24.868023 Å3 Polar Surface Area 25.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-65 °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
95% expand Show data source
Empirical Formula (Hill Notation)
C14H15NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 467367 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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