Benzophenone - CAS 119-61-9

Catalog:	BB004561
Product Name:	Benzophenone
CAS:	119-61-9
Synonyms:	diphenylmethanone
Application:	It is used in the manufacturing of antihistamines, hypnotics, insecticides.This compound is a contaminant of emerging concern (CECs)

Technical Data

IUPAC Name:	diphenylmethanone
Description:	An impurity of Phenytoin which is an anticonvulsant that is used in a wide variety of seizures.
Molecular Weight:	182.22
Molecular Formula:	C13H10O
Canonical 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
Solubility:	Sealed in dry, Room Temperature
Appearance:	White to off-white solid
Storage:	Sealed in dry, Room Temperature
Decomposition:	When heated to decomp it emits acrid and irritating fumes
MDL:	MFCD00003076
LogP:	2.91760
Quality Standard:	100
Refractive Index:	1.5893
Stability:	Stable. Incompatible with strong oxidizing agents, strong reducing agents. Combustible.
Vapor Pressure:	1 mm Hg ( 108 °C)

GHS Hazard Statement:	H373 (39.09%): Causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
Precautionary Statement:	P260, P273, P314, P391, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
US-2020395554-A1	Compound and organic electro-optical device containing the same	20200515
US-11028217-B1	Thermoplastic polyurethane compositions comprising nitro-substituted polyester diols	20200313
US-2021189155-A1	Weathering-resistant nanocomposite coating	20200307
EP-3786211-A1	Curable composition and cured composition prepared therefrom	20200228

PMID	Publication Date	Title	Journal
30599193	20190315	The UV filter benzophenone 3, alters early follicular assembly in rat whole ovary cultures	Toxicology letters
28927721	20180201	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	20161201	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	20151001	Tandem Benzophenone Amino Pyridines, Potent and Selective Inhibitors of Human Leukotriene C4 Synthase	The Journal of pharmacology and experimental therapeutics
26016852	20150801	Phototoxic Risk Assessments on Benzophenone Derivatives: Photobiochemical Assessments and Dermal Cassette-Dosing Pharmacokinetic Study	The Journal of pharmacology and experimental therapeutics

Complexity:	165
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	182.073164938
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	182.073164938
Rotatable Bond Count:	2
Topological Polar Surface Area:	17.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4