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1469-94-9 molecular structure
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1-(2-hydroxyphenyl)-3-phenylpropane-1,3-dione

ChemBase ID: 80071
Molecular Formular: C15H12O3
Molecular Mass: 240.25398
Monoisotopic Mass: 240.07864424
SMILES and InChIs

SMILES:
O=C(c1ccccc1O)CC(=O)c1ccccc1
Canonical SMILES:
O=C(c1ccccc1)CC(=O)c1ccccc1O
InChI:
InChI=1S/C15H12O3/c16-13-9-5-4-8-12(13)15(18)10-14(17)11-6-2-1-3-7-11/h1-9,16H,10H2
InChIKey:
OABFIJGAEVKMJP-UHFFFAOYSA-N

Cite this record

CBID:80071 http://www.chembase.cn/molecule-80071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-hydroxyphenyl)-3-phenylpropane-1,3-dione
IUPAC Traditional name
1-(2-hydroxyphenyl)-3-phenylpropane-1,3-dione
Synonyms
2-(3-Oxo-3-phenylpropanoyl)phenol
1-(2-Hydroxyphenyl)-3-phenylpropane-1,3-dione
1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione
1-(2-Hydroxyphenyl)-3-phenyl-1,3-propanedione
Benzoyl(2-hydroxybenzoyl)methane
苯甲酰(2-羟基苯酰)甲烷
CAS Number
1469-94-9
MDL Number
MFCD00043495
PubChem SID
162067191
24866145
PubChem CID
73849

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.98344  H Acceptors
H Donor LogD (pH = 5.5) 3.5236537 
LogD (pH = 7.4) 3.512664  Log P 3.5237956 
Molar Refractivity 68.6029 cm3 Polarizability 26.154106 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-122°C expand Show data source
118-122°C expand Show data source
120-122 °C(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Description
Keto-enol tautomers expand Show data source
Linear Formula
HOC6H4COCH2COC6H5 expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 417394 external link
Packaging
1, 10 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 417394.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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