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162104145 molecular structure
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2,2,2-trichloro-1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-ol

ChemBase ID: 72005
Molecular Formular: C7H9Cl3N2O
Molecular Mass: 243.51816
Monoisotopic Mass: 241.97804596
SMILES and InChIs

SMILES:
n1(cc(c(n1)C)C(C(Cl)(Cl)Cl)O)C
Canonical SMILES:
OC(C(Cl)(Cl)Cl)c1cn(nc1C)C
InChI:
InChI=1S/C7H9Cl3N2O/c1-4-5(3-12(2)11-4)6(13)7(8,9)10/h3,6,13H,1-2H3
InChIKey:
VITZQIRSDLPQDD-UHFFFAOYSA-N

Cite this record

CBID:72005 http://www.chembase.cn/molecule-72005.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2,2-trichloro-1-(1,3-dimethyl-1H-pyrazol-4-yl)ethan-1-ol
IUPAC Traditional name
2,2,2-trichloro-1-(1,3-dimethylpyrazol-4-yl)ethanol
Synonyms
2,2,2-Trichloro-1-(1,3-dimethyl-1H-pyrazol-4-yl)ethanol
PubChem SID
162104145
PubChem CID
56763792

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 56763792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.503779  H Acceptors
H Donor LogD (pH = 5.5) 1.3995091 
LogD (pH = 7.4) 1.4000084  Log P 1.4000493 
Molar Refractivity 65.9935 cm3 Polarizability 20.69906 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

INTERNET

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