1-(2-ethoxy-6-hydroxyphenyl)ethan-1-one

• ChemBase ID: 153026
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CCOc1cccc(c1C(=O)C)O
• Canonical SMILES: CCOc1cccc(c1C(=O)C)O
• InChI: InChI=1S/C10H12O3/c1-3-13-9-6-4-5-8(12)10(9)7(2)11/h4-6,12H,3H2,1-2H3
• InChIKey: FXKOWMXEFZGVHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxy-6-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-ethoxy-6-hydroxyphenyl)ethanone
• Synonyms: 6′-Ethoxy-2′-hydroxyacetophenone; 6′-乙氧基-2′-羟基苯乙酮

Database IDs

• CAS Number: 2750-25-6
• MDL Number: MFCD04974092
• PubChem SID: 162247166; 24880976
• PubChem CID: 4120026

CALCULATED PROPERTIES

• Acid pKa: 10.209259
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0764563
• LogD (pH = 7.4): 2.0757964
• Log P: 2.0764647
• Molar Refractivity: 49.6535 cm^3
• Polarizability: 19.035418 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

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: 98%
• Empirical Formula (Hill Notation): C10H12O3

DETAILS

Sigma Aldrich - 579203

Packaging
1, 5 g in glass bottle