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1011801-59-4 molecular structure
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1-(2-bromoethyl)-4-chloro-1H-pyrazole

ChemBase ID: 307051
Molecular Formular: C5H6BrClN2
Molecular Mass: 209.47154
Monoisotopic Mass: 207.94028788
SMILES and InChIs

SMILES:
n1n(cc(c1)Cl)CCBr
Canonical SMILES:
Clc1cn(nc1)CCBr
InChI:
InChI=1S/C5H6BrClN2/c6-1-2-9-4-5(7)3-8-9/h3-4H,1-2H2
InChIKey:
JWVGNGVIZSRTHN-UHFFFAOYSA-N

Cite this record

CBID:307051 http://www.chembase.cn/molecule-307051.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-bromoethyl)-4-chloro-1H-pyrazole
IUPAC Traditional name
1-(2-bromoethyl)-4-chloropyrazole
Synonyms
1-(2-bromoethyl)-4-chloro-1H-pyrazole
CAS Number
1011801-59-4
MDL Number
MFCD03727250

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.855121  LogD (pH = 7.4) 1.8551354 
Log P 1.8551357  Molar Refractivity 52.093 cm3
Polarizability 15.589774 Å3 Polar Surface Area 17.82 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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