Benzophenone
Product Information
Molecular Formula
C13H10O
Molecular Weight
182.22
Description
An impurity of Phenytoin which is an anticonvulsant that is used in a wide variety of seizures.
Synonyms
Dimenhydrinate EP Impurity J
IUPAC Name
diphenylmethanone
SMILES
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H10O/c14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
InChI Key
RWCCWEUUXYIKHB-UHFFFAOYSA-N
Boiling Point
305 °C / 760 mmHg
Melting Point
44-45 °C
Flash Point
138 °C
Purity
> 95 %
Density
1.11 g/cm3
Appearance
White to off-white solid
Application
It is used in the manufacturing of antihistamines, hypnotics, insecticides.This compound is a contaminant of emerging concern (CECs)
Storage
Sealed in dry, Room Temperature
Refractive Index
1.5893
Stability
Stable. Incompatible with strong oxidizing agents, strong reducing agents. Combustible.
LogP
2.91760
Vapor Pressure
1 mm Hg ( 108 °C)
Henry's Law Constant
1.94X10-6 atm-cu m/mol at 25 °C (est)
Decomposition
When heated to decomp it emits acrid and irritating fumes
Odor
Geranium-like odor
Safety Information
Hazards
H302:
Harmful if swallowed.
H319:
Causes serious eye irritation.
H351:
Suspected of causing cancer.
H373:
May cause damage to organs through prolonged or repeated exposure.
H411:
Toxic to aquatic life with long-lasting effects.
Harmful if swallowed.
H319:
Causes serious eye irritation.
H351:
Suspected of causing cancer.
H373:
May cause damage to organs through prolonged or repeated exposure.
H411:
Toxic to aquatic life with long-lasting effects.
Precautionary Statement
P260, P273, P314, P391, and P501
Signal Word
Warning
Computed Properties
XLogP3
3.4
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
2
Exact Mass
182.073164938 g/mol
Monoisotopic Mass
182.073164938 g/mol
Topological Polar Surface Area
17.1Ų
Heavy Atom Count
14
Formal Charge
0
Complexity
165
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 |
|---|---|---|
| US-11033516-B1 | Combination therapies with disulfiram | 2020-09-18 |
| US-2020395554-A1 | Compound and organic electro-optical device containing the same | 2020-05-15 |
| US-11028217-B1 | Thermoplastic polyurethane compositions comprising nitro-substituted polyester diols | 2020-03-13 |
| US-2021189155-A1 | Weathering-resistant nanocomposite coating | 2020-03-07 |
| EP-3786211-A1 | Curable composition and cured composition prepared therefrom | 2020-02-28 |
| US-2020227655-A1 | Compound, display panel, and display apparatus | 2020-01-03 |
| US-2021189204-A1 | Adhesive, heat-sensitive screen master, and method for producing heat-sensitive screen master | 2019-12-24 |
| US-2021191259-A1 | Colored photosensitive resin composition and black matrix prepared therefrom | 2019-12-24 |
| EP-3842798-A1 | Colorimetric drug test strip using porous support material | 2019-12-23 |
| US-2021189379-A1 | Methods and systems and related compositions for mixtures separation with a solid matrix | 2019-12-23 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 28927721 | 2018-02-01 | Agonistic effects of diverse xenobiotics on the constitutive androstane receptor as detected in a recombinant yeast-cell assay | Toxicology in vitro : an international journal published in association with BIBRA |
| 27633901 | 2016-12-01 | Screening of endocrine activity of compounds migrating from plastic baby bottles using a multi-receptor panel of in vitro bioassays | Toxicology in vitro : an international journal published in association with BIBRA |
| 26283693 | 2015-10-01 | Tandem Benzophenone Amino Pyridines, Potent and Selective Inhibitors of Human Leukotriene C4 Synthase | The Journal of pharmacology and experimental therapeutics |
| 26016852 | 2015-08-01 | Phototoxic Risk Assessments on Benzophenone Derivatives: Photobiochemical Assessments and Dermal Cassette-Dosing Pharmacokinetic Study | The Journal of pharmacology and experimental therapeutics |
| 24308608 | 2014-01-21 | Effects of 4-nonylphenol and bisphenol A on stimulation of cell growth via disruption of the transforming growth factor-β signaling pathway in ovarian cancer models | Chemical research in toxicology |
| 23978092 | 2013-10-18 | Complexity generation in fungal polyketide biosynthesis: a spirocycle-forming P450 in the concise pathway to the antifungal drug griseofulvin | ACS chemical biology |
| 23707918 | 2013-07-01 | Molecular design, synthesis and biological evaluation of BP-O-DAPY and O-DAPY derivatives as non-nucleoside HIV-1 reverse transcriptase inhibitors | European journal of medicinal chemistry |
| 23749905 | 2013-06-01 | Oral chemoprevention of skin cancer in mice by benzophenone sunscreens dioxybenzone and octabenzone in drinking water | Anticancer research |
| 23026299 | 2013-01-01 | Photoreactive, core-shell cross-linked/hollow microspheres prepared by delayed addition of cross-linker in dispersion polymerization for antifouling and immobilization of protein | Journal of colloid and interface science |
| 22960327 | 2012-12-01 | Metal-ion directed synthesis of N2O2 type chelate complexes of Ni(II), Cu(II) and Zn(II): spectral, thermal and single crystal studies | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
