Paracetamol EP Impurity E - CAS 99-93-4

Catalog:	BB042366
Product Name:	Paracetamol EP Impurity E
CAS:	99-93-4
Synonyms:	4'-Hydroxyacetophenone; 4-Hydroxyacetophenone
Application:	anti-inflammatory

Technical Data

IUPAC Name:	1-(4-hydroxyphenyl)ethanone
Description:	An impurity of Paracetamol, a medication for the treatment of pain.
Molecular Weight:	136.15
Molecular Formula:	C8H8O2
Canonical SMILES:	CC(=O)C1=CC=C(C=C1)O
InChI:	InChI=1S/C8H8O2/c1-6(9)7-2-4-8(10)5-3-7/h2-5,10H,1H3
InChI Key:	TXFPEBPIARQUIG-UHFFFAOYSA-N
Boiling Point:	313 °C at 760 mmHg
Melting Point:	101-103 °C
Flash Point:	>235.4 °F
Purity:	≥ 98%
Density:	1.109 g/cm³
Solubility:	In Vitro: DMSO : 100 mg/mL(734.48 mM;Need ultrasonic) In Vivo: 1.Add each solvent one by one:10% DMSO >> 40% PEG300 >> 5% Tween-80 >> 45% saline Solubility: ≥ 2.5 mg/mL (18.36 mM); Clear solution 2.Add each solvent one by one:10% DMSO >> 90% (20% SBE-β-CD in saline) Solubility: ≥ 2.5 mg/mL (18.36 mM); Clear solution 3.Add each solvent one by one:10% DMSO >> 90% corn oil Solubility: ≥ 2.5 mg/mL (18.36 mM); Clear solution
Appearance:	White crystal
Storage:	Inert atmosphere. Room temperature.
MDL:	MFCD00002359
LogP:	1.59480
Quality Standard:	Enterprise Standard
Refractive Index:	n20/D 1.475 (lit.)
Stability:	Stable under normal temperatures and pressures.
Vapor Pressure:	0.0±0.7 mmHg at 25°C

GHS Hazard Statement:	H302 (46.42%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P273, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
US-11033516-B1	Combination therapies with disulfiram	20200918
US-11040939-B1	N-transfer reagent and method for preparing the same and its application	20200623
US-2021189304-A1	Delivery System For Dryer Balls	20191219
US-11046922-B1	2-in-1 unit dose providing softening and detergency	20191217
US-2021179982-A1	2-in-1 Unit Dose Providing Softening And Detergency	20191217

PMID	Publication Date	Title	Journal
23738459	20130401	Inhibitory activity of benzophenones from Anemarrhena asphodeloides on pancreatic lipase	Natural product communications
22858158	20130101	Aqueous ionic liquid based ultrasonic assisted extraction of four acetophenones from the Chinese medicinal plant Cynanchum bungei Decne	Ultrasonics sonochemistry
23001656	20121201	Two enzymes of a complete degradation pathway for linear alkylbenzenesulfonate (LAS) surfactants: 4-sulfoacetophenone Baeyer-Villiger monooxygenase and 4-sulfophenylacetate esterase in Comamonas testosteroni KF-1	Applied and environmental microbiology
22873756	20120904	The catalytic mechanism of the hotdog-fold enzyme superfamily 4-hydroxybenzoyl-CoA thioesterase from Arthrobacter sp. strain SU	Biochemistry
22850976	20120901	Phenolic constituents of the Chilean herbal tea Fabiana imbricata R. et P	Plant foods for human nutrition (Dordrecht, Netherlands)

Complexity:	123
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	136.052429494
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	136.052429494
Rotatable Bond Count:	1
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4