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107430-29-5 molecular structure
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2-(chloromethyl)-6-(trifluoromethyl)-1H-1,3-benzodiazole

ChemBase ID: 53966
Molecular Formular: C9H6ClF3N2
Molecular Mass: 234.6055496
Monoisotopic Mass: 234.01716054
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cc(cc2)C(F)(F)F)CCl
Canonical SMILES:
ClCc1nc2c([nH]1)cc(cc2)C(F)(F)F
InChI:
InChI=1S/C9H6ClF3N2/c10-4-8-14-6-2-1-5(9(11,12)13)3-7(6)15-8/h1-3H,4H2,(H,14,15)
InChIKey:
BETJTXDRGZCHGD-UHFFFAOYSA-N

Cite this record

CBID:53966 http://www.chembase.cn/molecule-53966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-6-(trifluoromethyl)-1H-1,3-benzodiazole
2-(chloromethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-(chloromethyl)-5-(trifluoromethyl)-3H-1,3-benzodiazole
2-(chloromethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
Synonyms
2-Chloromethyl-6-trifluoromethyl-1H-benzoimidazole
2-(CHLOROMETHYL)-5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE
CAS Number
107430-29-5
MDL Number
MFCD08234908
PubChem SID
162058729
PubChem CID
14096340

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 14096340 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.381701  H Acceptors
H Donor LogD (pH = 5.5) 2.7168746 
LogD (pH = 7.4) 2.7965946  Log P 2.797761 
Molar Refractivity 50.1361 cm3 Polarizability 19.457394 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% 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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