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1143-72-2 molecular structure
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4-benzoylbenzene-1,2,3-triol

ChemBase ID: 151646
Molecular Formular: C13H10O4
Molecular Mass: 230.2161
Monoisotopic Mass: 230.0579088
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)c1ccc(c(c1O)O)O
Canonical SMILES:
O=C(c1ccc(c(c1O)O)O)c1ccccc1
InChI:
InChI=1S/C13H10O4/c14-10-7-6-9(12(16)13(10)17)11(15)8-4-2-1-3-5-8/h1-7,14,16-17H
InChIKey:
HTQNYBBTZSBWKL-UHFFFAOYSA-N

Cite this record

CBID:151646 http://www.chembase.cn/molecule-151646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzoylbenzene-1,2,3-triol
IUPAC Traditional name
4-benzoylbenzene-1,2,3-triol
Synonyms
Phenyl(2,3,4-trihydroxyphenyl)methanone
2,3,4-Trihydroxybenzophenone
2,3,4-三羟基苯并苯酮
2,3,4-三羟基二苯甲酮
CAS Number
1143-72-2
EC Number
214-540-1
MDL Number
MFCD00009996
Beilstein Number
2697065
PubChem SID
24855761
162245796
PubChem CID
70837

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3246813  H Acceptors
H Donor LogD (pH = 5.5) 3.1654987 
LogD (pH = 7.4) 2.828311  Log P 3.171903 
Molar Refractivity 62.5762 cm3 Polarizability 23.800821 Å3
Polar Surface Area 77.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
139-141 °C(lit.) expand Show data source
140-142°C 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
1 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
97% expand Show data source
98% expand Show data source
Linear Formula
(HO)3C6H2COC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 260576 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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