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36418-96-9 molecular structure
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3-[3-(benzyloxy)-4-methoxyphenyl]propanoic acid

ChemBase ID: 297124
Molecular Formular: C17H18O4
Molecular Mass: 286.32242
Monoisotopic Mass: 286.12050906
SMILES and InChIs

SMILES:
C(c1ccccc1)Oc1cc(ccc1OC)CCC(=O)O
Canonical SMILES:
COc1ccc(cc1OCc1ccccc1)CCC(=O)O
InChI:
InChI=1S/C17H18O4/c1-20-15-9-7-13(8-10-17(18)19)11-16(15)21-12-14-5-3-2-4-6-14/h2-7,9,11H,8,10,12H2,1H3,(H,18,19)
InChIKey:
SZORHBHYQVTEEP-UHFFFAOYSA-N

Cite this record

CBID:297124 http://www.chembase.cn/molecule-297124.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[3-(benzyloxy)-4-methoxyphenyl]propanoic acid
IUPAC Traditional name
3-[3-(benzyloxy)-4-methoxyphenyl]propanoic acid
Synonyms
3-(3-Benzyloxy-4-methoxyphenyl)propionic acid
CAS Number
36418-96-9
MDL Number
MFCD00227803
PubChem SID
180682655
PubChem CID
9971231

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 9971231 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 79.5056 cm3 Polarizability 30.987053 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.9204204 
H Acceptors H Donor
LogD (pH = 5.5) 1.8786745  LogD (pH = 7.4) 0.2617718 
Log P 3.4646933 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-124°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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