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2221-00-3 molecular structure
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4-(1H-imidazol-1-yl)aniline

ChemBase ID: 66473
Molecular Formular: C9H9N3
Molecular Mass: 159.18786
Monoisotopic Mass: 159.0796473
SMILES and InChIs

SMILES:
Nc1ccc(cc1)n1cncc1
Canonical SMILES:
Nc1ccc(cc1)n1cncc1
InChI:
InChI=1S/C9H9N3/c10-8-1-3-9(4-2-8)12-6-5-11-7-12/h1-7H,10H2
InChIKey:
LVOASPZGXNAHJI-UHFFFAOYSA-N

Cite this record

CBID:66473 http://www.chembase.cn/molecule-66473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1H-imidazol-1-yl)aniline
IUPAC Traditional name
4-(imidazol-1-yl)aniline
Synonyms
1-(4-Aminophenyl)-1H-imidazole
4-(1H-Imidazol-1-yl)aniline
4-Imidazol-1-yl-phenylamine
4-(1H-Imidazol-1-yl)aniline
1-(4-aminophenyl)-1h-imidazole
1-(4-氨苯基)-1H-咪唑
4-(1H-咪唑-1-基)苯胺
CAS Number
2221-00-3
MDL Number
MFCD01074865
PubChem SID
162032211
24868121
PubChem CID
320165

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.24218516  LogD (pH = 7.4) 0.871937 
Log P 0.90748435  Molar Refractivity 58.7068 cm3
Polarizability 18.565626 Å3 Polar Surface Area 43.84 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143 - 147°C expand Show data source
143-147 °C(lit.) expand Show data source
143-147°C expand Show data source
Hydrophobicity(logP)
0.952 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
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
TSCA Listed
false 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
95+% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C9H9N3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 444391 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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