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1122-81-2 molecular structure
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4-propylpyridine

ChemBase ID: 76866
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
n1ccc(cc1)CCC
Canonical SMILES:
CCCc1ccncc1
InChI:
InChI=1S/C8H11N/c1-2-3-8-4-6-9-7-5-8/h4-7H,2-3H2,1H3
InChIKey:
JAWZAONCXMJLFT-UHFFFAOYSA-N

Cite this record

CBID:76866 http://www.chembase.cn/molecule-76866.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-propylpyridine
IUPAC Traditional name
4-propylpyridine
Synonyms
4-n-PROPYLPYRIDINE
1-(Pyridin-4-yl)propane
4-Propylpyridine
CAS Number
1122-81-2
EC Number
214-360-3
MDL Number
MFCD00014639
PubChem SID
162041768
PubChem CID
70738

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 70738 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7988423  LogD (pH = 7.4) 2.149963 
Log P 2.158132  Molar Refractivity 38.1443 cm3
Polarizability 14.899972 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
190°C expand Show data source
Density
0.93 expand Show data source
Storage Warning
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05217169 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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