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26198-21-0 molecular structure
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6-(trifluoromethyl)-1H-1,2,3-benzotriazol-1-ol

ChemBase ID: 97143
Molecular Formular: C7H4F3N3O
Molecular Mass: 203.1213696
Monoisotopic Mass: 203.03064642
SMILES and InChIs

SMILES:
n1nn(c2c1ccc(c2)C(F)(F)F)O
Canonical SMILES:
On1nnc2c1cc(cc2)C(F)(F)F
InChI:
InChI=1S/C7H4F3N3O/c8-7(9,10)4-1-2-5-6(3-4)13(14)12-11-5/h1-3,14H
InChIKey:
DGIBHCWBCOAPDN-UHFFFAOYSA-N

Cite this record

CBID:97143 http://www.chembase.cn/molecule-97143.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethyl)-1H-1,2,3-benzotriazol-1-ol
IUPAC Traditional name
6-(trifluoromethyl)-1,2,3-benzotriazol-1-ol
Synonyms
6-(Trifluoromethyl)-1H-benzotriazol-1-ol
1-Hydroxy-6-(trifluoromethyl)-1H-benzotriazole
6-TrifluoroMethylbenzotriazol-1-ol
CAS Number
26198-21-0
PubChem SID
162083756
PubChem CID
688194

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 688194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7439504  H Acceptors
H Donor LogD (pH = 5.5) 1.4828414 
LogD (pH = 7.4) 0.77232784  Log P 1.5068256 
Molar Refractivity 52.1157 cm3 Polarizability 15.666005 Å3
Polar Surface Area 50.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
143-145°C expand Show data source
Storage Warning
Irritant 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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