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108354-41-2 molecular structure
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4-bromo-1-(2-chloroethyl)-5-methyl-1H-pyrazole

ChemBase ID: 311594
Molecular Formular: C6H8BrClN2
Molecular Mass: 223.49812
Monoisotopic Mass: 221.95593795
SMILES and InChIs

SMILES:
n1n(c(c(c1)Br)C)CCCl
Canonical SMILES:
Cc1c(Br)cnn1CCCl
InChI:
InChI=1S/C6H8BrClN2/c1-5-6(7)4-9-10(5)3-2-8/h4H,2-3H2,1H3
InChIKey:
KJCYVWIWEBDDBA-UHFFFAOYSA-N

Cite this record

CBID:311594 http://www.chembase.cn/molecule-311594.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-bromo-1-(2-chloroethyl)-5-methyl-1H-pyrazole
IUPAC Traditional name
4-bromo-1-(2-chloroethyl)-5-methylpyrazole
Synonyms
4-bromo-1-(2-chloroethyl)-5-methyl-1H-pyrazole
CAS Number
108354-41-2
MDL Number
MFCD02855999

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.033835  LogD (pH = 7.4) 2.0339088 
Log P 2.0339096  Molar Refractivity 57.0772 cm3
Polarizability 17.335268 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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