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921939-09-5 molecular structure
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1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride

ChemBase ID: 96829
Molecular Formular: C12H8ClF3N2O2
Molecular Mass: 304.6523296
Monoisotopic Mass: 304.02263985
SMILES and InChIs

SMILES:
n1c(c(c(n1C)Oc1ccccc1)C(=O)Cl)C(F)(F)F
Canonical SMILES:
Cn1nc(c(c1Oc1ccccc1)C(=O)Cl)C(F)(F)F
InChI:
InChI=1S/C12H8ClF3N2O2/c1-18-11(20-7-5-3-2-4-6-7)8(10(13)19)9(17-18)12(14,15)16/h2-6H,1H3
InChIKey:
SNBCZQCICOQZPC-UHFFFAOYSA-N

Cite this record

CBID:96829 http://www.chembase.cn/molecule-96829.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
IUPAC Traditional name
1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazole-4-carbonyl chloride
Synonyms
1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride
1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride 97%
CAS Number
921939-09-5
MDL Number
MFCD09879946
PubChem SID
162083475
PubChem CID
24229722

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229722 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4452953  LogD (pH = 7.4) 3.4452953 
Log P 3.4452953  Molar Refractivity 77.1719 cm3
Polarizability 24.364685 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
44.5-46.5°C expand Show data source
Storage Warning
Corrosive 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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