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4314-68-5 molecular structure
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3-(4-methoxyphenyl)-2-phenylpropanoic acid

ChemBase ID: 11651
Molecular Formular: C16H16O3
Molecular Mass: 256.29644
Monoisotopic Mass: 256.10994437
SMILES and InChIs

SMILES:
C(=O)(C(Cc1ccc(cc1)OC)c1ccccc1)O
Canonical SMILES:
COc1ccc(cc1)CC(c1ccccc1)C(=O)O
InChI:
InChI=1S/C16H16O3/c1-19-14-9-7-12(8-10-14)11-15(16(17)18)13-5-3-2-4-6-13/h2-10,15H,11H2,1H3,(H,17,18)
InChIKey:
GIROORGDVPRQFZ-UHFFFAOYSA-N

Cite this record

CBID:11651 http://www.chembase.cn/molecule-11651.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)-2-phenylpropanoic acid
IUPAC Traditional name
3-(4-methoxyphenyl)-2-phenylpropanoic acid
Synonyms
3-(4-Methoxy-phenyl)-2-phenyl-propionic acid
3-(4-methoxyphenyl)-2-phenylpropanoic acid
3-(4-Methoxyphenyl)-2-phenylpropionic acid
3-(4-甲氧基苯基)-2-苯基丙酸
CAS Number
4314-68-5
EC Number
224-332-2
MDL Number
MFCD00046532
PubChem SID
160974958
PubChem CID
97739

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97739 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.3063874  H Acceptors
H Donor LogD (pH = 5.5) 2.3561144 
LogD (pH = 7.4) 0.6163478  Log P 3.5746818 
Molar Refractivity 73.0993 cm3 Polarizability 28.470121 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Partition Coefficient
3.36 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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