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932041-12-8 molecular structure
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methyl 5-(trifluoromethoxy)-1H-indazole-3-carboxylate

ChemBase ID: 43799
Molecular Formular: C10H7F3N2O3
Molecular Mass: 260.1693896
Monoisotopic Mass: 260.04087675
SMILES and InChIs

SMILES:
c1(n[nH]c2c1cc(OC(F)(F)F)cc2)C(=O)OC
Canonical SMILES:
COC(=O)c1n[nH]c2c1cc(cc2)OC(F)(F)F
InChI:
InChI=1S/C10H7F3N2O3/c1-17-9(16)8-6-4-5(18-10(11,12)13)2-3-7(6)14-15-8/h2-4H,1H3,(H,14,15)
InChIKey:
ISLZQYVEOWEKLD-UHFFFAOYSA-N

Cite this record

CBID:43799 http://www.chembase.cn/molecule-43799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 5-(trifluoromethoxy)-1H-indazole-3-carboxylate
IUPAC Traditional name
methyl 5-(trifluoromethoxy)-1H-indazole-3-carboxylate
Synonyms
Methyl 5-(trifluoromethoxy)-1H-indazole-3-carboxylate
CAS Number
932041-12-8
MDL Number
MFCD12498703
PubChem SID
162048562
PubChem CID
45588292

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588292 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.511378  H Acceptors
H Donor LogD (pH = 5.5) 2.9167051 
LogD (pH = 7.4) 2.9134812  Log P 2.9167466 
Molar Refractivity 50.7967 cm3 Polarizability 21.054676 Å3
Polar Surface Area 64.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
181 - 182 °C expand Show data source
181-182°C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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