2-benzoyl-5-ethoxyphenol

• ChemBase ID: 151683
• Molecular Formular: C15H14O3
• Molecular Mass: 242.26986
• Monoisotopic Mass: 242.09429431
• SMILES: CCOc1ccc(c(c1)O)C(=O)c1ccccc1
• Canonical SMILES: CCOc1ccc(c(c1)O)C(=O)c1ccccc1
• InChI: InChI=1S/C15H14O3/c1-2-18-12-8-9-13(14(16)10-12)15(17)11-6-4-3-5-7-11/h3-10,16H,2H2,1H3
• InChIKey: JAFUHGPESJSRJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzoyl-5-ethoxyphenol
• IUPAC Traditional name: 2-benzoyl-5-ethoxyphenol
• Synonyms: 4-Ethoxy-2-hydroxybenzophenone; 4-乙氧基-2-羟基二苯甲酮

Database IDs

• CAS Number: 15889-70-0
• MDL Number: MFCD04039906
• PubChem SID: 24880622; 162245833
• PubChem CID: 5051738

CALCULATED PROPERTIES

• Acid pKa: 8.069062
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9770093
• LogD (pH = 7.4): 3.894572
• Log P: 3.9781702
• Molar Refractivity: 69.8262 cm^3
• Polarizability: 26.940235 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-58 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C2H5OC6H3(OH)COC6H5

DETAILS

Sigma Aldrich - 571288

Packaging
1 g in glass bottle