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66441-23-4 molecular structure
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ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate

ChemBase ID: 157899
Molecular Formular: C18H16ClNO5
Molecular Mass: 361.77634
Monoisotopic Mass: 361.0717003
SMILES and InChIs

SMILES:
CCOC(=O)C(C)Oc1ccc(cc1)Oc1nc2ccc(cc2o1)Cl
Canonical SMILES:
CCOC(=O)C(Oc1ccc(cc1)Oc1nc2c(o1)cc(cc2)Cl)C
InChI:
InChI=1S/C18H16ClNO5/c1-3-22-17(21)11(2)23-13-5-7-14(8-6-13)24-18-20-15-9-4-12(19)10-16(15)25-18/h4-11H,3H2,1-2H3
InChIKey:
PQKBPHSEKWERTG-UHFFFAOYSA-N

Cite this record

CBID:157899 http://www.chembase.cn/molecule-157899.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}propanoate
IUPAC Traditional name
PUMA
Synonyms
Ethyl 2-{4-[(6-chlorobenzoxazol-2-yl)oxy]phenoxy}propionate
Fenoxaprop-ethyl
2-{4-[(6-氯苯并噁唑-2-基)氧]苯氧基}丙酸乙酯
乙基噁唑禾草灵
CAS Number
66441-23-4
EC Number
266-362-9
MDL Number
MFCD01574785
PubChem SID
24899117
24869036
162252035
PubChem CID
47938

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 47938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 4.5002255  LogD (pH = 7.4) 4.5002255 
Log P 4.5002255  Molar Refractivity 89.8014 cm3
Polarizability 36.702663 Å3 Polar Surface Area 70.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
UA2454000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
43-50/53 expand Show data source
Safety Statements
24-37-60-61 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
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
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Packaging
ampule of 100 mg expand Show data source
Quality
racemate expand Show data source
Empirical Formula (Hill Notation)
C18H16ClNO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 45518 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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