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124663-30-5 molecular structure
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methyl 4-(4-formylphenoxymethyl)benzoate

ChemBase ID: 26152
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
C(=O)(c1ccc(COc2ccc(C=O)cc2)cc1)OC
Canonical SMILES:
COC(=O)c1ccc(cc1)COc1ccc(cc1)C=O
InChI:
InChI=1S/C16H14O4/c1-19-16(18)14-6-2-13(3-7-14)11-20-15-8-4-12(10-17)5-9-15/h2-10H,11H2,1H3
InChIKey:
QCMBUFDXULESGG-UHFFFAOYSA-N

Cite this record

CBID:26152 http://www.chembase.cn/molecule-26152.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-(4-formylphenoxymethyl)benzoate
IUPAC Traditional name
methyl 4-(4-formylphenoxymethyl)benzoate
Synonyms
Methyl 4-[(4-formylphenoxy)methyl]benzoate
4-(4-Formyl-phenoxymethyl)-benzoic acid methyl ester
4-[(4-Formylphenoxy)methyl]benzoic acid methyl ester
4-[4-(Methoxycarbonyl)benzyloxy]benzaldehyde
Methyl 4-[(4-formylphenoxy)methyl]benzoate
4-[(4-甲酰基苯氧基)甲基]苯甲酸甲酯
CAS Number
124663-30-5
MDL Number
MFCD01893188
PubChem SID
160989459
PubChem CID
877931

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 28.74743 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)
Hydrophobicity(logP)
3.516 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
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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