Home > Compound List > Compound details
163520-33-0 molecular structure
click picture or here to close

ethyl 5,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate

ChemBase ID: 157118
Molecular Formular: C18H17NO3
Molecular Mass: 295.33248
Monoisotopic Mass: 295.12084341
SMILES and InChIs

SMILES:
CCOC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1
Canonical SMILES:
CCOC(=O)C1=NOC(C1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C18H17NO3/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12H,2,13H2,1H3
InChIKey:
MWKVXOJATACCCH-UHFFFAOYSA-N

Cite this record

CBID:157118 http://www.chembase.cn/molecule-157118.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 5,5-diphenyl-4,5-dihydro-1,2-oxazole-3-carboxylate
IUPAC Traditional name
ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
Synonyms
Ethyl 4,5-dihydro-5,5-diphenylisoxazol-3-carboxylate
Isoxadifen-ethyl
4,5-二氢-5,5-二苯基异噁唑-3-羧酸乙酯
双苯噁唑酸
CAS Number
163520-33-0
EC Number
443-870-0
MDL Number
MFCD03792846
PubChem SID
162251255
PubChem CID
6451155

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
33799 external link Add to cart Please log in.
Data Source Data ID
PubChem 6451155 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4214535  LogD (pH = 7.4) 4.421454 
Log P 4.421454  Molar Refractivity 82.9377 cm3
Polarizability 32.41315 Å3 Polar Surface Area 47.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
NY2390000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-43-50 expand Show data source
Safety Statements
36/37-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H410 expand Show data source
GHS Precautionary statements
P273-P280-P501 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Grade
PESTANAL®, analytical standard expand Show data source
Empirical Formula (Hill Notation)
C18H17NO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 33799 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle