1-(4-ethoxy-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 79516
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: O=C(c1ccc(cc1O)OCC)C
• Canonical SMILES: CCOc1ccc(c(c1)O)C(=O)C
• InChI: InChI=1S/C10H12O3/c1-3-13-8-4-5-9(7(2)11)10(12)6-8/h4-6,12H,3H2,1-2H3
• InChIKey: VBLALYJSGGGWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-ethoxy-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-ethoxy-2-hydroxyphenyl)ethanone
• Synonyms: 1-(4-ethoxy-2-hydroxyphenyl)ethan-1-one; 4′-Ethoxy-2′-hydroxyacetophenone; 4′-乙氧基-2′-羟基苯乙酮

Database IDs

• CAS Number: 37470-42-1
• MDL Number: MFCD00100624
• PubChem SID: 162044279; 24880974
• PubChem CID: 2775163

CALCULATED PROPERTIES

• Acid pKa: 10.049713
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0764525
• LogD (pH = 7.4): 2.0755002
• Log P: 2.0764647
• Molar Refractivity: 49.6535 cm^3
• Polarizability: 19.032963 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-45 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: H3CCH2OC6H3(OH)COCH3

DETAILS

Sigma Aldrich - 579173

Packaging
5 g in glass bottle