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14224-99-8 molecular structure
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2-methyl-4,5-diphenyl-1,3-oxazole

ChemBase ID: 138354
Molecular Formular: C16H13NO
Molecular Mass: 235.28052
Monoisotopic Mass: 235.09971404
SMILES and InChIs

SMILES:
Cc1nc(c(o1)c1ccccc1)c1ccccc1
Canonical SMILES:
Cc1nc(c(o1)c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H13NO/c1-12-17-15(13-8-4-2-5-9-13)16(18-12)14-10-6-3-7-11-14/h2-11H,1H3
InChIKey:
QLQIWRCWPJRJJA-UHFFFAOYSA-N

Cite this record

CBID:138354 http://www.chembase.cn/molecule-138354.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4,5-diphenyl-1,3-oxazole
IUPAC Traditional name
2-methyl-4,5-diphenyl-1,3-oxazole
Synonyms
2-Methyl-4,5-diphenyloxazole
2-甲基-4,5-二苯基噁唑
CAS Number
14224-99-8
MDL Number
MFCD00005307
PubChem SID
162232610
PubChem CID
139703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
225592 external link Add to cart Please log in.
Data Source Data ID
PubChem 139703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6384995  LogD (pH = 7.4) 3.638504 
Log P 3.638504  Molar Refractivity 70.986 cm3
Polarizability 30.156017 Å3 Polar Surface Area 26.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
28 °C(lit.) expand Show data source
Boiling Point
214 °C/17 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235 °F expand Show data source
Density
1.116 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.628(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Purity
95% expand Show data source
Empirical Formula (Hill Notation)
C16H13NO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 225592 external link
Application
Reagent for macrolide synthesis.1

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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