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56424-77-2 molecular structure
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ethyl 2-(2-ethoxy-2-oxoethoxy)benzoate

ChemBase ID: 302343
Molecular Formular: C13H16O5
Molecular Mass: 252.26314
Monoisotopic Mass: 252.09977361
SMILES and InChIs

SMILES:
CCOC(=O)COc1ccccc1C(=O)OCC
Canonical SMILES:
CCOC(=O)COc1ccccc1C(=O)OCC
InChI:
InChI=1S/C13H16O5/c1-3-16-12(14)9-18-11-8-6-5-7-10(11)13(15)17-4-2/h5-8H,3-4,9H2,1-2H3
InChIKey:
NIUVYKIVCCMXLR-UHFFFAOYSA-N

Cite this record

CBID:302343 http://www.chembase.cn/molecule-302343.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-(2-ethoxy-2-oxoethoxy)benzoate
IUPAC Traditional name
ethyl 2-(2-ethoxy-2-oxoethoxy)benzoate
Synonyms
Ethyl O-carboethoxymethylsalicylate
Ethyl 2-(ethoxycarbonylmethoxy)benzoate
2-(乙氧基羰基甲氧基)苯甲酸乙酯
CAS Number
56424-77-2
MDL Number
MFCD00151820
Beilstein Number
2659411

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1565447  LogD (pH = 7.4) 2.1565447 
Log P 2.1565447  Molar Refractivity 64.8974 cm3
Polarizability 25.443066 Å3 Polar Surface Area 61.83 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
180°C/4mm expand Show data source
Refractive Index
1.5140 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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