1-(2,3,4-trihydroxyphenyl)ethan-1-one

• ChemBase ID: 59764
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: c1(c(ccc(c1O)O)C(=O)C)O
• Canonical SMILES: CC(=O)c1ccc(c(c1O)O)O
• InChI: InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3
• InChIKey: XIROXSOOOAZHLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3,4-trihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: gallacetophenone
• Synonyms: 2′,3′,4′-Trihydroxyacetophenone; GALLACETOPHENONE; Gallacetophenone; 1-(2,3,4-Trihydroxyphenyl)ethan-1-one; 4-Acetylbenzene-1,2,3-triol; Gallacetophenone; 4-Acetylpyrogallol; 2',3',4'-Trihydroxyacetophenone 97%; 1-(2,3,4-Trihydroxyphenyl)ethanone; Alizarin Yellow C; Galloacetophenone; 2',3',4'-Trihydroxyacetophenone; 2',3',4'-Trihydroxyacetophenone; 2′,3′,4′-三羟基苯乙酮; 2,3,4-三羟基苯乙酮; 2',3',4'-三羟基苯乙酮

Database IDs

• CAS Number: 528-21-2
• EC Number: 208-430-2
• MDL Number: MFCD00002193
• Merck Index: 144342
• PubChem SID: 24900376; 162064527
• PubChem CID: 10706
• Chemspider ID: 10256
• Wikipedia Title: Gallacetophenone

CALCULATED PROPERTIES

• Acid pKa: 7.9788356
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.2687688
• LogD (pH = 7.4): 1.1692516
• Log P: 1.2701974
• Molar Refractivity: 42.4035 cm^3
• Polarizability: 15.950468 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150-152°C; 169-172 °C(lit.); 169-172°C; 171-172 C

Safety Information

• Storage Warning: IRRITANT; Irritant
• RTECS: AN0527000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: (HO)3C6H2COCH3

DETAILS

MP Biomedicals - 05211199

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T64408

Packaging
5 g in glass bottle