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480438-38-8 molecular structure
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4-chloro-2-(1-phenyl-1H-pyrazol-5-yl)phenyl acetate

ChemBase ID: 151535
Molecular Formular: C17H13ClN2O2
Molecular Mass: 312.75032
Monoisotopic Mass: 312.06655535
SMILES and InChIs

SMILES:
CC(=O)Oc1ccc(cc1c1ccnn1c1ccccc1)Cl
Canonical SMILES:
CC(=O)Oc1ccc(cc1c1ccnn1c1ccccc1)Cl
InChI:
InChI=1S/C17H13ClN2O2/c1-12(21)22-17-8-7-13(18)11-15(17)16-9-10-19-20(16)14-5-3-2-4-6-14/h2-11H,1H3
InChIKey:
IGLQLOAOZMXFPO-UHFFFAOYSA-N

Cite this record

CBID:151535 http://www.chembase.cn/molecule-151535.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-2-(1-phenyl-1H-pyrazol-5-yl)phenyl acetate
IUPAC Traditional name
4-chloro-2-(2-phenylpyrazol-3-yl)phenyl acetate
Synonyms
5-(5-Chloro-2-hydroxyphenyl)-1-phenylpyrazole acetate
5-(5-氯-2-羟基苯基)-1-苯基吡唑乙酸酯
CAS Number
480438-38-8
MDL Number
MFCD03427242
PubChem SID
162245688
24879901
PubChem CID
71311523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
560928 external link Add to cart Please log in.
Data Source Data ID
PubChem 71311523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8375654  LogD (pH = 7.4) 3.8375962 
Log P 3.8375964  Molar Refractivity 85.3706 cm3
Polarizability 34.644337 Å3 Polar Surface Area 44.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
147-150 °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)
C15H11ClN2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 560928 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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