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162103855 molecular structure
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2,2,2-trichloro-1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)ethan-1-ol

ChemBase ID: 72009
Molecular Formular: C8H11Cl3N2O
Molecular Mass: 257.54474
Monoisotopic Mass: 255.99369602
SMILES and InChIs

SMILES:
n1(c(c(cn1)C(C(Cl)(Cl)Cl)O)C)CC
Canonical SMILES:
CCn1ncc(c1C)C(C(Cl)(Cl)Cl)O
InChI:
InChI=1S/C8H11Cl3N2O/c1-3-13-5(2)6(4-12-13)7(14)8(9,10)11/h4,7,14H,3H2,1-2H3
InChIKey:
JBFACOWCLFHDTF-UHFFFAOYSA-N

Cite this record

CBID:72009 http://www.chembase.cn/molecule-72009.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trichloro-1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)ethan-1-ol
IUPAC Traditional name
2,2,2-trichloro-1-(1-ethyl-5-methylpyrazol-4-yl)ethanol
Synonyms
2,2,2-Trichloro-1-(1-ethyl-5-methyl-1H-pyrazol-4-yl)ethanol
PubChem SID
162103855
PubChem CID
56763796

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 56763796 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.533789  H Acceptors
H Donor LogD (pH = 5.5) 1.8248811 
LogD (pH = 7.4) 1.8250145  Log P 1.8250484 
Molar Refractivity 71.3003 cm3 Polarizability 22.508474 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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