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1657-65-4 molecular structure
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(2E)-2-(2-methoxyphenyl)-3-phenylprop-2-enoic acid

ChemBase ID: 41900
Molecular Formular: C16H14O3
Molecular Mass: 254.28056
Monoisotopic Mass: 254.09429431
SMILES and InChIs

SMILES:
C(=C\c1ccccc1)(\c1c(OC)cccc1)/C(=O)O
Canonical SMILES:
COc1ccccc1/C(=C\c1ccccc1)/C(=O)O
InChI:
InChI=1S/C16H14O3/c1-19-15-10-6-5-9-13(15)14(16(17)18)11-12-7-3-2-4-8-12/h2-11H,1H3,(H,17,18)/b14-11+
InChIKey:
GHIYKYUBHWCPTK-SDNWHVSQSA-N

Cite this record

CBID:41900 http://www.chembase.cn/molecule-41900.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-(2-methoxyphenyl)-3-phenylprop-2-enoic acid
IUPAC Traditional name
(2E)-2-(2-methoxyphenyl)-3-phenylprop-2-enoic acid
Synonyms
2-(2-Methoxyphenyl)-3-phenylacrylic acid
CAS Number
1657-65-4
MDL Number
MFCD03001273
PubChem SID
162046663
PubChem CID
5706850

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5706850 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.995347  H Acceptors
H Donor LogD (pH = 5.5) 2.1325533 
LogD (pH = 7.4) 0.48477006  Log P 3.6465027 
Molar Refractivity 73.9752 cm3 Polarizability 28.372381 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)
Melting Point
146 - 148 °C expand Show data source
146-148°C expand Show data source
Storage Warning
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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