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957063-04-6 molecular structure
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4-bromo-1-(2-chlorophenyl)-1H-pyrazole

ChemBase ID: 90115
Molecular Formular: C9H6BrClN2
Molecular Mass: 257.51434
Monoisotopic Mass: 255.94028788
SMILES and InChIs

SMILES:
n1(c2c(cccc2)Cl)ncc(c1)Br
Canonical SMILES:
Brc1cnn(c1)c1ccccc1Cl
InChI:
InChI=1S/C9H6BrClN2/c10-7-5-12-13(6-7)9-4-2-1-3-8(9)11/h1-6H
InChIKey:
RIQDFPROYPJJMJ-UHFFFAOYSA-N

Cite this record

CBID:90115 http://www.chembase.cn/molecule-90115.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-(2-chlorophenyl)-1H-pyrazole
IUPAC Traditional name
4-bromo-1-(2-chlorophenyl)pyrazole
Synonyms
4-Bromo-1-(2-chlorophenyl)-1H-pyrazole
CAS Number
957063-04-6
MDL Number
MFCD09878407
PubChem SID
162076970
PubChem CID
26967016

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 26967016 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.431852  LogD (pH = 7.4) 3.4318614 
Log P 3.4318616  Molar Refractivity 56.8473 cm3
Polarizability 22.09609 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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