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244268-34-6 molecular structure
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5-(trifluoromethyl)-2,3-dihydropyridazin-3-one

ChemBase ID: 179102
Molecular Formular: C5H3F3N2O
Molecular Mass: 164.0853296
Monoisotopic Mass: 164.01974739
SMILES and InChIs

SMILES:
c1(cc(=O)[nH]nc1)C(F)(F)F
Canonical SMILES:
FC(c1cn[nH]c(=O)c1)(F)F
InChI:
InChI=1S/C5H3F3N2O/c6-5(7,8)3-1-4(11)10-9-2-3/h1-2H,(H,10,11)
InChIKey:
QWZSPFRUVNDATO-UHFFFAOYSA-N

Cite this record

CBID:179102 http://www.chembase.cn/molecule-179102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(trifluoromethyl)-2,3-dihydropyridazin-3-one
IUPAC Traditional name
5-(trifluoromethyl)-2H-pyridazin-3-one
Synonyms
5-(Trifluoromethyl)-2H-pyridazinone
5-Trifluoromethylpyridazin-3-ol
5-Trifluoromethyl-2H-pyridazine-3-one
CAS Number
244268-34-6
PubChem SID
164235012
PubChem CID
15510027

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T791350 external link Add to cart
PubChem 15510027 external link
Data Source Data ID Price
TRC
T791350 external link Add to cart Please log in.
Data Source Data ID
PubChem 15510027 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.235793  H Acceptors
H Donor LogD (pH = 5.5) 0.2062986 
LogD (pH = 7.4) 0.15500784  Log P 0.20700486 
Molar Refractivity 31.2505 cm3 Polarizability 10.681816 Å3
Polar Surface Area 41.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
106-108°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - T791350 external link
Pyridazinone derivatives are useful as intermediates for preparing compounds having excellent herbicidal activity.

REFERENCES

REFERENCES

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  • • Hackler, et al.: J. Agric. Food Chem., 38, 508 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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