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76322-09-3 molecular structure
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ethyl 2-[(1-formylnaphthalen-2-yl)oxy]acetate

ChemBase ID: 42229
Molecular Formular: C15H14O4
Molecular Mass: 258.26926
Monoisotopic Mass: 258.08920893
SMILES and InChIs

SMILES:
c1(c2c(ccc1OCC(=O)OCC)cccc2)C=O
Canonical SMILES:
CCOC(=O)COc1ccc2c(c1C=O)cccc2
InChI:
InChI=1S/C15H14O4/c1-2-18-15(17)10-19-14-8-7-11-5-3-4-6-12(11)13(14)9-16/h3-9H,2,10H2,1H3
InChIKey:
SZSNBKWESSADJV-UHFFFAOYSA-N

Cite this record

CBID:42229 http://www.chembase.cn/molecule-42229.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[(1-formylnaphthalen-2-yl)oxy]acetate
IUPAC Traditional name
ethyl 2-[(1-formylnaphthalen-2-yl)oxy]acetate
Synonyms
Ethyl 2-[(1-formyl-2-naphthyl)oxy]acetate
CAS Number
76322-09-3
MDL Number
MFCD03001652
PubChem SID
162046992
PubChem CID
738061

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 738061 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.498239  LogD (pH = 7.4) 2.498239 
Log P 2.498239  Molar Refractivity 71.1577 cm3
Polarizability 28.533392 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
90 - 92 °C expand Show data source
90-92°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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