1-(2-hydroxy-5-methoxyphenyl)ethan-1-one

• ChemBase ID: 73647
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: O=C(c1c(ccc(c1)OC)O)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)C)O
• InChI: InChI=1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3
• InChIKey: MLIBGOFSXXWRIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-5-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-5-methoxyphenyl)ethanone
• Synonyms: 1-(2-hydroxy-5-methoxyphenyl)ethanone; 2′-Hydroxy-5′-methoxyacetophenone; 1-(2-hydroxy-5-methoxyphenyl)ethan-1-one; 2'-Hydroxy-5'-methoxyacetophenone; 1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one; 2'-Hydroxy-5'-methoxyacetophenone; 2′-羟基-5′-甲氧基苯乙酮; 2'-羟基-5'-甲氧基苯乙酮

Database IDs

• CAS Number: 705-15-7
• EC Number: 211-882-3
• MDL Number: MFCD00008731
• Beilstein Number: 1239364
• PubChem SID: 162038566; 24847194
• PubChem CID: 69714

CALCULATED PROPERTIES

• Acid pKa: 9.563148
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7196194
• LogD (pH = 7.4): 1.7167041
• Log P: 1.7196567
• Molar Refractivity: 44.9049 cm^3
• Polarizability: 17.196623 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 48-50°C; 52 °C(lit.); 52°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Absorption Wavelength: λmax 355 nm

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 37/38-41
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: HOC6H3(OCH3)COCH3
• Classification: Genuine Natural Compounds

DETAILS

Sigma Aldrich - 114995

Packaging
5, 25 g in glass bottle