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95433-16-2 molecular structure
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(2E)-3-(2-phenoxyphenyl)prop-2-enoic acid

ChemBase ID: 40052
Molecular Formular: C15H12O3
Molecular Mass: 240.25398
Monoisotopic Mass: 240.07864424
SMILES and InChIs

SMILES:
C(=C\C(=O)O)/c1c(Oc2ccccc2)cccc1
Canonical SMILES:
OC(=O)/C=C/c1ccccc1Oc1ccccc1
InChI:
InChI=1S/C15H12O3/c16-15(17)11-10-12-6-4-5-9-14(12)18-13-7-2-1-3-8-13/h1-11H,(H,16,17)/b11-10+
InChIKey:
SDXHWGNPWXDXTC-ZHACJKMWSA-N

Cite this record

CBID:40052 http://www.chembase.cn/molecule-40052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-3-(2-phenoxyphenyl)prop-2-enoic acid
IUPAC Traditional name
(2E)-3-(2-phenoxyphenyl)prop-2-enoic acid
Synonyms
3-(2-Phenoxyphenyl)acrylic acid
CAS Number
95433-16-2
MDL Number
MFCD01568728
PubChem SID
162044815
PubChem CID
5399122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5399122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9458551  H Acceptors
H Donor LogD (pH = 5.5) 2.0748436 
LogD (pH = 7.4) 0.44707555  Log P 3.6363735 
Molar Refractivity 69.3007 cm3 Polarizability 26.521439 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
182 - 184 °C expand Show data source
182-184°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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