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885949-40-6 molecular structure
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methyl 2-(5-formyl-2-methoxyphenoxy)-2-phenylacetate

ChemBase ID: 41766
Molecular Formular: C17H16O5
Molecular Mass: 300.30594
Monoisotopic Mass: 300.09977361
SMILES and InChIs

SMILES:
O(c1c(ccc(c1)C=O)OC)C(C(=O)OC)c1ccccc1
Canonical SMILES:
COC(=O)C(c1ccccc1)Oc1cc(C=O)ccc1OC
InChI:
InChI=1S/C17H16O5/c1-20-14-9-8-12(11-18)10-15(14)22-16(17(19)21-2)13-6-4-3-5-7-13/h3-11,16H,1-2H3
InChIKey:
OPJCEQVOQZLOKQ-UHFFFAOYSA-N

Cite this record

CBID:41766 http://www.chembase.cn/molecule-41766.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(5-formyl-2-methoxyphenoxy)-2-phenylacetate
IUPAC Traditional name
methyl 2-(5-formyl-2-methoxyphenoxy)-2-phenylacetate
Synonyms
Methyl 2-(5-formyl-2-methoxyphenoxy)-2-phenylacetate
CAS Number
885949-40-6
MDL Number
MFCD06411626
PubChem SID
162046529
PubChem CID
2764107

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764107 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9307125  LogD (pH = 7.4) 2.9307125 
Log P 2.9307125  Molar Refractivity 80.78 cm3
Polarizability 31.306078 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)
Melting Point
77 - 79 °C expand Show data source
77-79°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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
>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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