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4'-Hydroxyacetophenone

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Category Hepatitis B Virus (HBV)
CAS 99-93-4
Description An Acetaminophen impurity.
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Product Information

Synonyms 1-(4-hydroxyphenyl)ethanone
IUPAC Name 1-(4-hydroxyphenyl)ethanone
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
InChIKey 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.
Assay 0.9999
Complexity 123
Exact Mass 136.052429494
Index Of Refraction 1.552
PSA 37.3
Target HBV
Vapor Pressure 0.0±0.7 mmHg at 25°C
XLogP3-AA 1.4

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