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33468-67-6 molecular structure
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2-methyl-4-(trifluoromethyl)-1H-imidazole

ChemBase ID: 59445
Molecular Formular: C5H5F3N2
Molecular Mass: 150.1018096
Monoisotopic Mass: 150.04048283
SMILES and InChIs

SMILES:
c1(nc(c[nH]1)C(F)(F)F)C
Canonical SMILES:
FC(c1nc([nH]c1)C)(F)F
InChI:
InChI=1S/C5H5F3N2/c1-3-9-2-4(10-3)5(6,7)8/h2H,1H3,(H,9,10)
InChIKey:
UTUSYSDVLOWRJA-UHFFFAOYSA-N

Cite this record

CBID:59445 http://www.chembase.cn/molecule-59445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-(trifluoromethyl)-1H-imidazole
2-methyl-5-(trifluoromethyl)-1H-imidazole
IUPAC Traditional name
2-methyl-4-(trifluoromethyl)-1H-imidazole
2-methyl-4-(trifluoromethyl)-3H-imidazole
Synonyms
2-Methyl-4-(trifluoromethyl)-1H-imidazole
2-Methyl-4-trifluoromethyl-1H-imidazole
2-Methyl-5-(trifluoromethyl)-1H-imidazole
2-methyl-4-trifluoromethylimidazole
CAS Number
33468-67-6
MDL Number
MFCD10000863
PubChem SID
162064208
PubChem CID
591635

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.118882  H Acceptors
H Donor LogD (pH = 5.5) 1.1572154 
LogD (pH = 7.4) 1.240354  Log P 1.2415394 
Molar Refractivity 29.0552 cm3 Polarizability 10.347861 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
179-180°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
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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