4'-Hydroxyacetophenone

Product Information

Molecular Formula:
C8H8O2
Molecular Weight:
136.15
Description
An Acetaminophen impurity.
Synonyms
1-(4-hydroxyphenyl)ethanone
IUPAC Name
1-(4-hydroxyphenyl)ethanone
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 ℃ / 760 mmHg
Melting Point
101-103 ℃
Flash Point
>235.4 °F
Purity
≥ 98 %, ≥ 95 % e.e.
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
Application
anti-inflammatory;
Storage
Inert atmosphere. Room temperature.
Refractive Index
n20/D 1.475 (lit.)
Stability
Stable under normal temperatures and pressures.
LogP
1.59480
Vapor Pressure
0.0±0.7 mmHg at 25°C

Safety Information

Hazards
H302:
Harmful if swallowed.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
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

Computed Properties

XLogP3
1.4
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
1
Exact Mass
136.052429494 g/mol
Monoisotopic Mass
136.052429494 g/mol
Topological Polar Surface Area
37.3Ų
Heavy Atom Count
10
Formal Charge
0
Complexity
123
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-11040939-B1 N-transfer reagent and method for preparing the same and its application 2020-06-23
US-2021189304-A1 Delivery System For Dryer Balls 2019-12-19
US-11046922-B1 2-in-1 unit dose providing softening and detergency 2019-12-17
US-2021179982-A1 2-in-1 Unit Dose Providing Softening And Detergency 2019-12-17
WO-2021110341-A1 Water-resistant cosmetic sunscreen 2019-12-06
WO-2021112251-A1 Azetidine sulfonamide compound 2019-12-06
WO-2021110733-A1 A cosmetic composition and the use thereof and a method for improving sensory characteristics 2019-12-04
WO-2021110784-A1 Composition containing 4-(3-ethoxy-4-hydroxyphenyl)butan-2-one, a preservative and/or antioxidant, a surfactant and a polymer, and the method for processing keratin materials from the composition 2019-12-03
WO-2021111185-A1 Compositions and methods related to molecular conjugation 2019-12-02

Literatures

PMID Publication Date Title Journal
22858158 2013-01-01 Aqueous ionic liquid based ultrasonic assisted extraction of four acetophenones from the Chinese medicinal plant Cynanchum bungei Decne Ultrasonics sonochemistry
22873756 2012-09-04 The catalytic mechanism of the hotdog-fold enzyme superfamily 4-hydroxybenzoyl-CoA thioesterase from Arthrobacter sp. strain SU Biochemistry
22850976 2012-09-01 Phenolic constituents of the Chilean herbal tea Fabiana imbricata R. et P Plant foods for human nutrition (Dordrecht, Netherlands)
22257859 2012-06-01 The implication of mediators for enhancement of laccase oxidation of sulfonamide antibiotics Bioresource technology
22507902 2012-06-01 Biodegradation and detoxification of bisphenol A with one newly-isolated strain Bacillus sp. GZB: kinetics, mechanism and estrogenic transition Bioresource technology
22490268 2012-05-03 Polymorphism in 4'-hydroxyacetophenone: a molecular dynamics simulation study The journal of physical chemistry. B
22329697 2012-03-22 Adiabatic triplet state tautomerization of p-hydroxyacetophenone in aqueous solution The journal of physical chemistry. A
22380602 2012-03-02 Identification of the para-nitrophenol catabolic pathway, and characterization of three enzymes involved in the hydroquinone pathway, in Peudomonas sp. 1-7 BMC microbiology
22155596 2012-03-01 Bioassay-guided isolation of vasorelaxant compounds from Ziziphora clinopodioides Lam. (Lamiaceae) Fitoterapia
22344608 2012-03-01 Applications of p-hydroxyphenacyl (pHP) and coumarin-4-ylmethyl photoremovable protecting groups Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
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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