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59725-59-6 molecular structure
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3-[2-(benzoyloxy)phenyl]propanoic acid

ChemBase ID: 295981
Molecular Formular: C16H14O4
Molecular Mass: 270.27996
Monoisotopic Mass: 270.08920893
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)Oc1ccccc1CCC(=O)O
Canonical SMILES:
OC(=O)CCc1ccccc1OC(=O)c1ccccc1
InChI:
InChI=1S/C16H14O4/c17-15(18)11-10-12-6-4-5-9-14(12)20-16(19)13-7-2-1-3-8-13/h1-9H,10-11H2,(H,17,18)
InChIKey:
WZLUNIRPOQOEJR-UHFFFAOYSA-N

Cite this record

CBID:295981 http://www.chembase.cn/molecule-295981.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(benzoyloxy)phenyl]propanoic acid
IUPAC Traditional name
3-[2-(benzoyloxy)phenyl]propanoic acid
Synonyms
3-[2-(Benzoyloxy)phenyl]propionic acid
3-[2-(苯甲酰氧)苯基]丙酸
CAS Number
59725-59-6
MDL Number
MFCD00052018
PubChem SID
180681512
PubChem CID
2732579

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 2732579 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.7392077  H Acceptors
H Donor LogD (pH = 5.5) 1.9560727 
LogD (pH = 7.4) 0.42774847  Log P 3.716998 
Molar Refractivity 73.7695 cm3 Polarizability 28.515038 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

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
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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