1-(2,5-dihydroxyphenyl)ethan-1-one

• ChemBase ID: 70325
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: C(=O)(C)c1c(ccc(c1)O)O
• Canonical SMILES: Oc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H8O3/c1-5(9)7-4-6(10)2-3-8(7)11/h2-4,10-11H,1H3
• InChIKey: WLDWSGZHNBANIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2,5-dihydroxyphenyl)ethanone
• Synonyms: 2-ACETYLHYDROQUINONE; 1-(2,5-dihydroxyphenyl)ethanone; 2′,5′-Dihydroxyacetophenone; 2',5'-Dihydroxyacetophenone; 2',5'-Dihydroxyacetophenone; 2,5-Dihydroxyphenyl methyl ketone; 2-Acetyl-1,4-dihydroxybenzene; 2-Acetylhydroquinone; Acetylquinol; Quinacetophenone; 2,5-二羟基苯乙酮; 2,5-二羟基苯基甲基酮; 2-乙酰基-1,4-二羟基苯; 2-乙酰氢醌; 奎乙酰苯; 2′,5′-二羟基苯乙酮; 2',5'-二羟基苯乙酮

Database IDs

• CAS Number: 490-78-8
• EC Number: 207-716-4
• MDL Number: MFCD00002343
• Beilstein Number: 637903
• PubChem SID: 24863319; 162036048; 24889216; 24893344
• PubChem CID: 10279

CALCULATED PROPERTIES

• Acid pKa: 9.2162895
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5736798
• LogD (pH = 7.4): 1.5672227
• Log P: 1.5737627
• Molar Refractivity: 40.4226 cm^3
• Polarizability: 15.293374 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: dioxane: soluble50 mg/mL, clear
• Melting Point: 203-207 °C; 204-206 °C(lit.); 204-207 °C; 204-208°C; 204-208°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AM7700000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥99.0% (HPLC); ≥99.5%; ≥99.5% (HPLC); 95+%; 97%; 98%; 98+%
• Grade: matrix substance for MALDI-MS; purum
• Cation Traces: Ca: ≤20 mg/kg; Cd: ≤5 mg/kg; Co: ≤5 mg/kg; Cr: ≤5 mg/kg; Cu: ≤5 mg/kg; K: ≤50 mg/kg; Mg: ≤5 mg/kg; Mn: ≤5 mg/kg; Na: ≤50 mg/kg; Ni: ≤5 mg/kg; Pb: ≤5 mg/kg; Zn: ≤5 mg/kg
• Analyte suitability: glycans; peptides; proteins
• Linear Formula: (HO)2C6H3COCH3

DETAILS

MP Biomedicals - 05202403

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D107603

Packaging
25 g in poly bottle