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10425-11-3 molecular structure
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4-benzoylbenzene-1,2-diol

ChemBase ID: 139293
Molecular Formular: C13H10O3
Molecular Mass: 214.2167
Monoisotopic Mass: 214.06299418
SMILES and InChIs

SMILES:
c1ccc(cc1)C(=O)c1ccc(c(c1)O)O
Canonical SMILES:
O=C(c1ccc(c(c1)O)O)c1ccccc1
InChI:
InChI=1S/C13H10O3/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,14-15H
InChIKey:
ARWCZKJISXFBGI-UHFFFAOYSA-N

Cite this record

CBID:139293 http://www.chembase.cn/molecule-139293.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-benzoylbenzene-1,2-diol
IUPAC Traditional name
4-benzoylbenzene-1,2-diol
Synonyms
(3,4-Dihydroxyphenyl)(phenyl)methanone
3,4-Dihydroxybenzophenone
3,4-二羟基二苯甲酮
3,4-二羟基苯甲酮
CAS Number
10425-11-3
MDL Number
MFCD00477203
PubChem SID
162233541
24881014
PubChem CID
165870

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 165870 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.9551105  H Acceptors
H Donor LogD (pH = 5.5) 2.823959 
LogD (pH = 7.4) 2.7196279  Log P 2.8254683 
Molar Refractivity 60.5953 cm3 Polarizability 23.182793 Å3
Polar Surface Area 57.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
144-148 °C(lit.) 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
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
(HO)2C6H3COC6H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 579815 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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