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25371-98-6 molecular structure
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1-[4-(trifluoromethyl)phenyl]-1H-imidazole

ChemBase ID: 8616
Molecular Formular: C10H7F3N2
Molecular Mass: 212.1711896
Monoisotopic Mass: 212.05613289
SMILES and InChIs

SMILES:
n1(c2ccc(cc2)C(F)(F)F)cncc1
Canonical SMILES:
FC(c1ccc(cc1)n1cncc1)(F)F
InChI:
InChI=1S/C10H7F3N2/c11-10(12,13)8-1-3-9(4-2-8)15-6-5-14-7-15/h1-7H
InChIKey:
FUJKJTAYTFLIDA-UHFFFAOYSA-N

Cite this record

CBID:8616 http://www.chembase.cn/molecule-8616.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[4-(trifluoromethyl)phenyl]-1H-imidazole
IUPAC Traditional name
1-[4-(trifluoromethyl)phenyl]imidazole
Synonyms
1-[4-(Trifluoromethyl)phenyl]imidazole 99%
1-(4-Trifluoromethylphenyl)imidazole
CAS Number
25371-98-6
MDL Number
MFCD00060493
PubChem SID
160971923
PubChem CID
141198

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 141198 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5026636  LogD (pH = 7.4) 2.1057236 
Log P 2.1437  Molar Refractivity 59.9801 cm3
Polarizability 18.474102 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)
Melting Point
71-73°C expand Show data source
Boiling Point
90°C/0.05mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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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