1-(2-hydroxy-6-methoxyphenyl)ethan-1-one

• ChemBase ID: 65849
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: c1(cccc(c1C(=O)C)O)OC
• Canonical SMILES: COc1cccc(c1C(=O)C)O
• InChI: InChI=1S/C9H10O3/c1-6(10)9-7(11)4-3-5-8(9)12-2/h3-5,11H,1-2H3
• InChIKey: UENLHUMCIOWYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-6-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-6-methoxyphenyl)ethanone
• Synonyms: 1-(2-Hydroxy-6-methoxyphenyl)ethanone; 2′-Hydroxy-6′-methoxyacetophenone; 2'-Hydroxy-6'-methoxyacetophenone; 1-(2-Hydroxy-6-methoxyphenyl)ethan-1-one; 2'-Hydroxy-6'-methoxyacetophenone; 2′-羟基-6′-甲氧基苯乙酮; 2'-羟基-6'-甲氧基苯乙酮

Database IDs

• CAS Number: 703-23-1
• EC Number: 211-872-9
• MDL Number: MFCD00008732
• Beilstein Number: 1869049
• PubChem SID: 162031588; 24858290
• PubChem CID: 69709

CALCULATED PROPERTIES

• Acid pKa: 9.213287
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7195734
• LogD (pH = 7.4): 1.7130818
• Log P: 1.7196567
• Molar Refractivity: 44.9049 cm^3
• Polarizability: 17.19934 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59°C; 56-59°C; 58-60 °C(lit.)
• Boiling Point: 141 °C/16 mmHg(lit.); 141/16mm; 141°C/16mm

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-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%
• Linear Formula: HOC6H3(OCH3)COCH3

DETAILS

Sigma Aldrich - 303046

Packaging
5 g in glass bottle