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213690-56-3 molecular structure
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4-chloro-5-methyl-2-(1-phenyl-1H-pyrazol-5-yl)phenol

ChemBase ID: 150988
Molecular Formular: C16H13ClN2O
Molecular Mass: 284.74022
Monoisotopic Mass: 284.07164073
SMILES and InChIs

SMILES:
Cc1cc(c(cc1Cl)c1ccnn1c1ccccc1)O
Canonical SMILES:
Oc1cc(C)c(cc1c1ccnn1c1ccccc1)Cl
InChI:
InChI=1S/C16H13ClN2O/c1-11-9-16(20)13(10-14(11)17)15-7-8-18-19(15)12-5-3-2-4-6-12/h2-10,20H,1H3
InChIKey:
MMOWXHKNQZKRGK-UHFFFAOYSA-N

Cite this record

CBID:150988 http://www.chembase.cn/molecule-150988.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-5-methyl-2-(1-phenyl-1H-pyrazol-5-yl)phenol
IUPAC Traditional name
4-chloro-5-methyl-2-(2-phenylpyrazol-3-yl)phenol
Synonyms
5-(5-Chloro-2-hydroxy-4-methylphenyl)-1-phenylpyrazole
5-(5-氯-2-羟基-4-甲基苯基)-1-苯基吡唑
CAS Number
213690-56-3
MDL Number
MFCD01242611
PubChem SID
24879057
162245147
PubChem CID
5413015

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
548782 external link Add to cart Please log in.
Data Source Data ID
PubChem 5413015 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.522356  H Acceptors
H Donor LogD (pH = 5.5) 4.439747 
LogD (pH = 7.4) 4.408814  Log P 4.4401917 
Molar Refractivity 81.2603 cm3 Polarizability 32.602936 Å3
Polar Surface Area 38.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
202-206 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C16H13ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 548782 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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