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869782-97-8 molecular structure
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6-(trifluoromethoxy)-2H-indazole-3-carboxylic acid

ChemBase ID: 274367
Molecular Formular: C9H5F3N2O3
Molecular Mass: 246.1428096
Monoisotopic Mass: 246.02522669
SMILES and InChIs

SMILES:
c1(c2c(n[nH]1)cc(cc2)OC(F)(F)F)C(=O)O
Canonical SMILES:
OC(=O)c1[nH]nc2c1ccc(c2)OC(F)(F)F
InChI:
InChI=1S/C9H5F3N2O3/c10-9(11,12)17-4-1-2-5-6(3-4)13-14-7(5)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey:
DBSBRTKNVSHDMD-UHFFFAOYSA-N

Cite this record

CBID:274367 http://www.chembase.cn/molecule-274367.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-(trifluoromethoxy)-2H-indazole-3-carboxylic acid
6-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
IUPAC Traditional name
6-(trifluoromethoxy)-2H-indazole-3-carboxylic acid
6-(trifluoromethoxy)-1H-indazole-3-carboxylic acid
Synonyms
6-(trifluoromethoxy)-2H-indazole-3-carboxylic acid
6-TRIFLUOROMETHOXY-3-INDAZOLECARBOXYLIC ACID
CAS Number
869782-97-8
MDL Number
MFCD06739136
PubChem SID
164330277
PubChem CID
29921548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 29921548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.1224678  H Acceptors
H Donor LogD (pH = 5.5) 0.42087072 
LogD (pH = 7.4) -0.6872751  Log P 2.7708526 
Molar Refractivity 46.0276 cm3 Polarizability 19.043568 Å3
Polar Surface Area 75.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
261 - 263°C expand Show data source
Hydrophobicity(logP)
3.113 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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