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14548-44-8 molecular structure
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3-(4-chlorobenzoyl)pyridine

ChemBase ID: 271852
Molecular Formular: C12H8ClNO
Molecular Mass: 217.65102
Monoisotopic Mass: 217.02944156
SMILES and InChIs

SMILES:
C(=O)(c1cnccc1)c1ccc(cc1)Cl
Canonical SMILES:
Clc1ccc(cc1)C(=O)c1cccnc1
InChI:
InChI=1S/C12H8ClNO/c13-11-5-3-9(4-6-11)12(15)10-2-1-7-14-8-10/h1-8H
InChIKey:
VZWGUDFNQIAHEY-UHFFFAOYSA-N

Cite this record

CBID:271852 http://www.chembase.cn/molecule-271852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorobenzoyl)pyridine
IUPAC Traditional name
3-(4-chlorobenzoyl)pyridine
Synonyms
3-[(4-chlorophenyl)carbonyl]pyridine
(4-chlorophenyl)(pyridin-3-yl)methanone
CAS Number
14548-44-8
MDL Number
MFCD00065043
PubChem SID
164327762
PubChem CID
84518

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 84518 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8123958  LogD (pH = 7.4) 2.8188875 
Log P 2.8189712  Molar Refractivity 59.2814 cm3
Polarizability 22.943066 Å3 Polar Surface Area 29.96 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
87 - 89°C expand Show data source
Hydrophobicity(logP)
2.818 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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