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318469-22-6 molecular structure
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[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol

ChemBase ID: 41611
Molecular Formular: C12H11F3N2O2
Molecular Mass: 272.2231496
Monoisotopic Mass: 272.07726226
SMILES and InChIs

SMILES:
c1(c(c(n(n1)C)Oc1ccccc1)CO)C(F)(F)F
Canonical SMILES:
OCc1c(Oc2ccccc2)n(nc1C(F)(F)F)C
InChI:
InChI=1S/C12H11F3N2O2/c1-17-11(19-8-5-3-2-4-6-8)9(7-18)10(16-17)12(13,14)15/h2-6,18H,7H2,1H3
InChIKey:
TVYDMZWMEOZWHY-UHFFFAOYSA-N

Cite this record

CBID:41611 http://www.chembase.cn/molecule-41611.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
IUPAC Traditional name
[1-methyl-5-phenoxy-3-(trifluoromethyl)pyrazol-4-yl]methanol
Synonyms
[1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
4-(Hydroxymethyl)-1-methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazole 97%
[1-Methyl-5-phenoxy-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CAS Number
318469-22-6
MDL Number
MFCD00172652
PubChem SID
162046374
PubChem CID
2775496

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.909559  H Acceptors
H Donor LogD (pH = 5.5) 2.4870327 
LogD (pH = 7.4) 2.487033  Log P 2.4870331 
Molar Refractivity 72.8731 cm3 Polarizability 22.918152 Å3
Polar Surface Area 47.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
80 - 82 °C expand Show data source
80-82°C expand Show data source
Storage Warning
Harmful 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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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