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51581-52-3 molecular structure
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1-(3-chlorophenyl)-1H-imidazole

ChemBase ID: 9682
Molecular Formular: C9H7ClN2
Molecular Mass: 178.61828
Monoisotopic Mass: 178.02977591
SMILES and InChIs

SMILES:
n1cn(c2cc(ccc2)Cl)cc1
Canonical SMILES:
Clc1cccc(c1)n1cncc1
InChI:
InChI=1S/C9H7ClN2/c10-8-2-1-3-9(6-8)12-5-4-11-7-12/h1-7H
InChIKey:
LEKTXVRARNYCNV-UHFFFAOYSA-N

Cite this record

CBID:9682 http://www.chembase.cn/molecule-9682.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)-1H-imidazole
IUPAC Traditional name
1-(3-chlorophenyl)imidazole
Synonyms
1-(3-Chlorophenyl)imidazole
CAS Number
51581-52-3
MDL Number
MFCD00041207
PubChem SID
160972989
PubChem CID
99349

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 99349 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1379957  LogD (pH = 7.4) 1.7409545 
Log P 1.7789  Molar Refractivity 58.8112 cm3
Polarizability 19.275066 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
145°C/1mm expand Show data source
Density
1.27 expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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