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344349-71-9 molecular structure
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2-[4-(phenoxymethyl)phenyl]acetic acid

ChemBase ID: 297723
Molecular Formular: C15H14O3
Molecular Mass: 242.26986
Monoisotopic Mass: 242.09429431
SMILES and InChIs

SMILES:
c1ccc(cc1)OCc1ccc(cc1)CC(=O)O
Canonical SMILES:
OC(=O)Cc1ccc(cc1)COc1ccccc1
InChI:
InChI=1S/C15H14O3/c16-15(17)10-12-6-8-13(9-7-12)11-18-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17)
InChIKey:
QBURWARFRCEQQA-UHFFFAOYSA-N

Cite this record

CBID:297723 http://www.chembase.cn/molecule-297723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(phenoxymethyl)phenyl]acetic acid
IUPAC Traditional name
[4-(phenoxymethyl)phenyl]acetic acid
Synonyms
4-(Phenoxymethyl)phenylacetic acid
4-(苯氧基甲基)苯乙酸
CAS Number
344349-71-9
MDL Number
MFCD08061113
PubChem SID
180683254
PubChem CID
12832053

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Alfa Aesar
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Data Source Data ID
PubChem 12832053 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 5.5) 1.6031473  LogD (pH = 7.4) -0.018847764 
Log P 3.177796  Molar Refractivity 68.4414 cm3
Polarizability 26.623789 Å3 Polar Surface Area 46.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.9322267  H Acceptors
H Donor

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 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
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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