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869942-76-7 molecular structure
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3-chloro-4-(1H-imidazol-1-yl)aniline

ChemBase ID: 30844
Molecular Formular: C9H8ClN3
Molecular Mass: 193.63292
Monoisotopic Mass: 193.04067495
SMILES and InChIs

SMILES:
n1(c2c(cc(cc2)N)Cl)cncc1
Canonical SMILES:
Nc1ccc(c(c1)Cl)n1cncc1
InChI:
InChI=1S/C9H8ClN3/c10-8-5-7(11)1-2-9(8)13-4-3-12-6-13/h1-6H,11H2
InChIKey:
QWZGGODEZYBJKU-UHFFFAOYSA-N

Cite this record

CBID:30844 http://www.chembase.cn/molecule-30844.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-4-(1H-imidazol-1-yl)aniline
IUPAC Traditional name
3-chloro-4-(imidazol-1-yl)aniline
Synonyms
3-chloro-4-(1H-imidazol-1-yl)aniline
3-Chloro-4-imidazol-1-yl-phenylamine
CAS Number
869942-76-7
MDL Number
MFCD04971002
PubChem SID
160994151
PubChem CID
6484198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6484198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9991222  LogD (pH = 7.4) 1.479265 
Log P 1.5115291  Molar Refractivity 63.5116 cm3
Polarizability 20.42163 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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