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225942-73-4 molecular structure
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methyl 3-(4-formylphenoxymethyl)benzoate

ChemBase ID: 297655
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
COC(=O)c1cccc(c1)COc1ccc(cc1)C=O
Canonical SMILES:
O=Cc1ccc(cc1)OCc1cccc(c1)C(=O)OC
InChI:
InChI=1S/C16H14O4/c1-19-16(18)14-4-2-3-13(9-14)11-20-15-7-5-12(10-17)6-8-15/h2-10H,11H2,1H3
InChIKey:
TUVRKWCXTIAMID-UHFFFAOYSA-N

Cite this record

CBID:297655 http://www.chembase.cn/molecule-297655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(4-formylphenoxymethyl)benzoate
IUPAC Traditional name
methyl 3-(4-formylphenoxymethyl)benzoate
Synonyms
3-[(4-Formylphenoxy)methyl]benzoic acid methyl ester
4-[3-(Methoxycarbonyl)benzyloxy]benzaldehyde
Methyl 3-[(4-formylphenoxy)methyl]benzoate
3-[(4-甲酰基苯氧基)甲基]苯甲酸甲酯
CAS Number
225942-73-4
MDL Number
MFCD08064266
PubChem SID
180683186
PubChem CID
23411189

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 23411189 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.256027  LogD (pH = 7.4) 3.256027 
Log P 3.256027  Molar Refractivity 75.7431 cm3
Polarizability 28.747494 Å3 Polar Surface Area 52.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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