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251649-52-2 molecular structure
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5-fluoro-2-(1H-imidazol-1-yl)aniline

ChemBase ID: 99200
Molecular Formular: C9H8FN3
Molecular Mass: 177.1783232
Monoisotopic Mass: 177.07022549
SMILES and InChIs

SMILES:
n1cn(c2ccc(cc2N)F)cc1
Canonical SMILES:
Fc1ccc(c(c1)N)n1cncc1
InChI:
InChI=1S/C9H8FN3/c10-7-1-2-9(8(11)5-7)13-4-3-12-6-13/h1-6H,11H2
InChIKey:
DCSCOECASPLFFN-UHFFFAOYSA-N

Cite this record

CBID:99200 http://www.chembase.cn/molecule-99200.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-2-(1H-imidazol-1-yl)aniline
IUPAC Traditional name
5-fluoro-2-(imidazol-1-yl)aniline
Synonyms
5-Fluoro-2-imidazol-1-ylaniline
1-(2-Amino-4-fluorophenyl)-1H-imidazole 97%
5-fluoro-2-(1H-imidazol-1-yl)aniline
CAS Number
251649-52-2
MDL Number
MFCD02180945
PubChem SID
162085490
PubChem CID
2774500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2774500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.021864379  LogD (pH = 7.4) 0.58019733 
Log P 0.6172  Molar Refractivity 58.9232 cm3
Polarizability 18.20788 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
126-128°C expand Show data source
Storage Warning
Toxic/Store under Argon expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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