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387352-96-7 molecular structure
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4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole

ChemBase ID: 40136
Molecular Formular: C12H12ClFN2
Molecular Mass: 238.6884832
Monoisotopic Mass: 238.06730429
SMILES and InChIs

SMILES:
c1(Cc2c(F)cccc2Cl)c([nH]nc1C)C
Canonical SMILES:
Fc1cccc(c1Cc1c(C)n[nH]c1C)Cl
InChI:
InChI=1S/C12H12ClFN2/c1-7-9(8(2)16-15-7)6-10-11(13)4-3-5-12(10)14/h3-5H,6H2,1-2H3,(H,15,16)
InChIKey:
BUPFOZKQZDGWGT-UHFFFAOYSA-N

Cite this record

CBID:40136 http://www.chembase.cn/molecule-40136.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole
IUPAC Traditional name
4-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethyl-2H-pyrazole
Synonyms
4-(2-Chloro-6-fluorobenzyl)-3,5-dimethylpyrazole 97%
4-(2-Chloro-6-fluorobenzyl)-3,5-dimethyl-1H-pyrazole
CAS Number
387352-96-7
MDL Number
MFCD00120327
PubChem SID
162044899
PubChem CID
2773627

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773627 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.876577  H Acceptors
H Donor LogD (pH = 5.5) 3.4434712 
LogD (pH = 7.4) 3.4468586  Log P 3.446902 
Molar Refractivity 64.245 cm3 Polarizability 23.574875 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
133 - 134 °C expand Show data source
133-134°C expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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