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56441-69-1 molecular structure
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ethyl 2-[4-(benzyloxy)phenyl]acetate

ChemBase ID: 73391
Molecular Formular: C17H18O3
Molecular Mass: 270.32302
Monoisotopic Mass: 270.12559444
SMILES and InChIs

SMILES:
O(c1ccc(cc1)CC(=O)OCC)Cc1ccccc1
Canonical SMILES:
CCOC(=O)Cc1ccc(cc1)OCc1ccccc1
InChI:
InChI=1S/C17H18O3/c1-2-19-17(18)12-14-8-10-16(11-9-14)20-13-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3
InChIKey:
MMKJGLKGTNSPFJ-UHFFFAOYSA-N

Cite this record

CBID:73391 http://www.chembase.cn/molecule-73391.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[4-(benzyloxy)phenyl]acetate
IUPAC Traditional name
ethyl 2-[4-(benzyloxy)phenyl]acetate
Synonyms
4-Benzyloxyphenylacetic acid ethyl ester
Ethyl 4-(benzyloxy)phenylacetate
CAS Number
56441-69-1
MDL Number
MFCD00026898
PubChem SID
162038311
PubChem CID
2737428

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2737428 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.680498  LogD (pH = 7.4) 3.680498 
Log P 3.680498  Molar Refractivity 77.9591 cm3
Polarizability 30.566853 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Boiling Point
174°C/0.1mm expand Show data source
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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