2,2',4,4'-Tetrahydroxybenzophenone

Product Information

Molecular Formula:
C13H10O5
Molecular Weight:
246.22
Description
2,2',4,4'-Tetrahydroxybenzophenone (CAS# 131-55-5) is used to protect the skin and materials from the adverse effects of UV-radiation.
Synonyms
bis(2,4-dihydroxyphenyl)methanone
IUPAC Name
bis(2,4-dihydroxyphenyl)methanone
Canonical SMILES
C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)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
InChI Key
WXNRYSGJLQFHBR-UHFFFAOYSA-N
Boiling Point
349.21 °C (rough estimate)
Melting Point
197 °C
Purity
> 95.0 % (T)
Density
1.526 g/cm3
Solubility
In water, 8,821 mg/L at 24.99 °C
Appearance
Yellow to brown crystalline powder
Storage
Sealed in dry, Room Temperature
Refractive Index
1.4825 (estimate)
Stability
Stable under recommended storage conditions
LogP
1.74000
Vapor Pressure
1.6X10-11 mm Hg at 25 °C (est)
Henry's Law Constant
3.6X10-16 atm-cu m/mol at 25 °C (est)
Decomposition
When heated to decomposition it emits toxic fumes of /nitrogen oxides
Dissociation Constants
pKa1 = 7.1; pka2 = 7.9 (est)

Safety Information

Hazards
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261, P264, P270, P271, P272, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P333+P313, P337+P313, P362, P363, P403+P233, P405, and P501
Signal Word
Warning

Computed Properties

XLogP3
2.4
Hydrogen Bond Donor Count
4
Hydrogen Bond Acceptor Count
5
Rotatable Bond Count
2
Exact Mass
246.05282342 g/mol
Monoisotopic Mass
246.05282342 g/mol
Topological Polar Surface Area
98Ų
Heavy Atom Count
18
Formal Charge
0
Complexity
278
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
JP-2022040133-A A photosensitive coloring composition for a color filter for a solid-state image sensor, a color filter, and a solid-state image sensor using the same. 2021-12-15
CN-113980625-A Preparation method of single-component room-temperature-curing high-temperature-resistant adhesive 2021-12-08
JP-2022031761-A How to improve the solubility of poorly water-soluble ingredients 2021-11-22
CN-114015317-A Antifogging coating, preparation method thereof and antifogging glass 2021-11-05
CN-113930139-A Bottom coating composition for diffusion film and diffusion film thereof 2021-10-14
JP-2022009139-A Radiation-sensitive resin composition 2021-10-14
JP-2021193141-A Liquid composition containing lipid peptide 2021-09-27
DE-102021124155-A1 Photosensitive synthetic resin material and a medical-technical molded part made from the synthetic resin material 2021-09-17
DE-102021124156-A1 Synthetic resin material for 3D printing of molds for the production of medical-technical molded parts 2021-09-17
JP-2022008395-A Red coloring composition for organic EL display device, color filter for organic EL display device and organic EL display device 2021-09-14

Literatures

PMID Publication Date Title Journal
33049310 2021-04-01 Evaluation of a multiplexed, multispecies nuclear receptor assay for chemical hazard assessment Toxicology in vitro : an international journal published in association with BIBRA
31629072 2020-02-01 A rapid assay of human thyroid peroxidase activity Toxicology in vitro : an international journal published in association with BIBRA
29660579 2018-06-01 The effect of dermal benzophenone-2 administration on immune system activity, hypothalamic-pituitary-thyroid axis activity and hematological parameters in male Wistar rats Toxicology
27410513 2016-08-15 Identification and Molecular Interaction Studies of Thyroid Hormone Receptor Disruptors among Household Dust Contaminants Chemical research in toxicology
26865668 2016-05-01 Estimating Margin of Exposure to Thyroid Peroxidase Inhibitors Using High-Throughput in vitro Data, High-Throughput Exposure Modeling, and Physiologically Based Pharmacokinetic/Pharmacodynamic Modeling Toxicological sciences : an official journal of the Society of Toxicology
25106122 2014-10-01 Selectivity of natural, synthetic and environmental estrogens for zebrafish estrogen receptors Toxicology and applied pharmacology
25012808 2014-07-11 Profiling of the Tox21 10K compound library for agonists and antagonists of the estrogen receptor alpha signaling pathway Scientific reports
22476147 2012-04-01 Pseudopolymorphism in hydroxybenzophenones: the dihydrate of 2,2',4,4'-tetrahydroxybenzophenone Acta crystallographica. Section C, Crystal structure communications
22045033 2012-02-01 Selective activation of zebrafish estrogen receptor subtypes by chemicals by using stable reporter gene assay developed in a zebrafish liver cell line Toxicological sciences : an official journal of the Society of Toxicology
23037998 2012-01-01 Ovariectomized mouse uterotrophic assay of 36 chemicals The Journal of toxicological sciences
The molarity calculator equation

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

The dilution calculator equation

Concentration (start) × Volume (start) = Concentration (final) × Volume (final)

This equation is commonly abbreviated as: C1V1 = C2V2

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