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82633-52-1 molecular structure
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4-bromo-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole

ChemBase ID: 93444
Molecular Formular: C12H6BrF7N2
Molecular Mass: 391.0822624
Monoisotopic Mass: 389.96025774
SMILES and InChIs

SMILES:
[nH]1c(c(Br)c(n1)C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
Canonical SMILES:
Brc1c([nH]nc1C(C(C(F)(F)F)(F)F)(F)F)c1ccccc1
InChI:
InChI=1S/C12H6BrF7N2/c13-7-8(6-4-2-1-3-5-6)21-22-9(7)10(14,15)11(16,17)12(18,19)20/h1-5H,(H,21,22)
InChIKey:
CACZUFHSOSHVMU-UHFFFAOYSA-N

Cite this record

CBID:93444 http://www.chembase.cn/molecule-93444.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole
IUPAC Traditional name
4-bromo-3-(heptafluoropropyl)-5-phenyl-1H-pyrazole
Synonyms
4-Bromo-3-(heptafluoroprop-1-yl)-5-(phenyl)pyrazole 97%
CAS Number
82633-52-1
MDL Number
MFCD00153703
PubChem SID
162080129
PubChem CID
2736341

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2736341 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.897604  H Acceptors
H Donor LogD (pH = 5.5) 5.278392 
LogD (pH = 7.4) 5.2783794  Log P 5.2783933 
Molar Refractivity 67.3196 cm3 Polarizability 25.518864 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
123-124°C expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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