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131-55-5 molecular structure
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4-(2,4-dihydroxybenzoyl)benzene-1,3-diol

ChemBase ID: 85694
Molecular Formular: C13H10O5
Molecular Mass: 246.2155
Monoisotopic Mass: 246.05282342
SMILES and InChIs

SMILES:
O=C(c1c(cc(cc1)O)O)c1c(cc(cc1)O)O
Canonical SMILES:
Oc1ccc(c(c1)O)C(=O)c1ccc(cc1O)O
InChI:
InChI=1S/C13H10O5/c14-7-1-3-9(11(16)5-7)13(18)10-4-2-8(15)6-12(10)17/h1-6,14-17H
InChIKey:
WXNRYSGJLQFHBR-UHFFFAOYSA-N

Cite this record

CBID:85694 http://www.chembase.cn/molecule-85694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(2,4-dihydroxybenzoyl)benzene-1,3-diol
IUPAC Traditional name
4-(2,4-dihydroxybenzoyl)benzene-1,3-diol
Synonyms
2,2′,4,4′-Tetrahydroxybenzophenone
2,2',4,4'-Tetrahydroxybenzophenone
di(2,4-dihydroxyphenyl)methanone
bis(2,4-dihydroxyphenyl)methanone
2,2′,4,4′-四羟基二苯甲酮
2,2',4,4'-四羟基苯并苯酮
CAS Number
131-55-5
EC Number
205-028-9
MDL Number
MFCD00002278
Beilstein Number
1914746
PubChem SID
162072810
24899983
PubChem CID
8571

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.7518244  H Acceptors
H Donor LogD (pH = 5.5) 3.494552 
LogD (pH = 7.4) 2.5086257  Log P 3.5183375 
Molar Refractivity 64.5571 cm3 Polarizability 24.432508 Å3
Polar Surface Area 97.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
198-200 °C(lit.) expand Show data source
198-203°C expand Show data source
Density
1.216 expand Show data source
RTECS
DJ1892000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 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
98+% expand Show data source
Linear Formula
[(HO)2C6H3]2CO expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T16403 external link
Packaging
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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