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15646-46-5 molecular structure
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(4Z)-4-(ethoxymethylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one

ChemBase ID: 130753
Molecular Formular: C12H11NO3
Molecular Mass: 217.22064
Monoisotopic Mass: 217.07389322
SMILES and InChIs

SMILES:
CCO/C=C\1/C(=O)OC(=N1)c1ccccc1
Canonical SMILES:
CCO/C=C/1\N=C(OC1=O)c1ccccc1
InChI:
InChI=1S/C12H11NO3/c1-2-15-8-10-12(14)16-11(13-10)9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8-
InChIKey:
SJHPCNCNNSSLPL-NTMALXAHSA-N

Cite this record

CBID:130753 http://www.chembase.cn/molecule-130753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4Z)-4-(ethoxymethylidene)-2-phenyl-4,5-dihydro-1,3-oxazol-5-one
IUPAC Traditional name
(4Z)-4-(ethoxymethylidene)-2-phenyl-1,3-oxazol-5-one
Synonyms
4-Ethoxymethylene-2-phenyl-2-oxazolin-5-one
4-乙氧基亚甲基-2-苯基-2-唑啉-5-酮
CAS Number
15646-46-5
EC Number
239-713-9
MDL Number
MFCD00003204
PubChem SID
162225031
24894371
PubChem CID
1712094

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
E0753 external link Add to cart Please log in.
Data Source Data ID
PubChem 1712094 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.116462  LogD (pH = 7.4) 2.116462 
Log P 2.116462  Molar Refractivity 59.5376 cm3
Polarizability 22.579494 Å3 Polar Surface Area 47.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
94-96 °C (dec.)(lit.) expand Show data source
RTECS
RQ5786250 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
43 expand Show data source
Safety Statements
36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥90% (HPLC) expand Show data source
Grade
analytical standard, for drug analysis expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - E0753 external link
Biochem/physiol Actions
噁唑酮敏化剂

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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