2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-one

• ChemBase ID: 84875
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: O=C(c1c(cc(cc1O)O)O)Cc1ccccc1
• Canonical SMILES: Oc1cc(O)c(c(c1)O)C(=O)Cc1ccccc1
• InChI: InChI=1S/C14H12O4/c15-10-7-12(17)14(13(18)8-10)11(16)6-9-4-2-1-3-5-9/h1-5,7-8,15,17-18H,6H2
• InChIKey: SLHBRIIHMDJIBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-phenyl-1-(2,4,6-trihydroxyphenyl)ethanone
• Synonyms: 2-phenyl-1-(2,4,6-trihydroxyphenyl)ethan-1-one; 2-Phenyl-2′,4′,6′-trihydroxyacetophenone; 2-苯基-2′,4′,6′-三羟基苯乙酮

Database IDs

• CAS Number: 727-71-9
• MDL Number: MFCD00205539
• PubChem SID: 24882312; 162071991
• PubChem CID: 689111

CALCULATED PROPERTIES

• Acid pKa: 7.998836
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.7531722
• LogD (pH = 7.4): 3.6577113
• Log P: 3.754537
• Molar Refractivity: 67.1254 cm^3
• Polarizability: 25.478521 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-165 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 41-43
• Safety Statements: 37/39
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H12O4
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - 630632

Packaging
1 g in glass bottle