1-(2-hydroxy-4,5-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 79704
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O=C(c1cc(c(cc1O)OC)OC)C
• Canonical SMILES: COc1cc(C(=O)C)c(cc1OC)O
• InChI: InChI=1S/C10H12O4/c1-6(11)7-4-9(13-2)10(14-3)5-8(7)12/h4-5,12H,1-3H3
• InChIKey: KEQHBVWVKYHDCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4,5-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4,5-dimethoxyphenyl)ethanone
• Synonyms: 1-(2-Hydroxy-4,5-dimethoxyphenyl)ethan-1-one; 2′-Hydroxy-4′,5′-dimethoxyacetophenone; 2'-羟基-4',5'-二甲氧基苯乙酮

Database IDs

• CAS Number: 20628-06-2
• MDL Number: MFCD00017241
• PubChem SID: 162044467; 24895876
• PubChem CID: 706870

CALCULATED PROPERTIES

• Acid pKa: 10.50958
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5619813
• LogD (pH = 7.4): 1.5616506
• Log P: 1.5619855
• Molar Refractivity: 51.3681 cm^3
• Polarizability: 19.73936 Å^3
• Polar Surface Area: 55.76 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: 36/37/38
• 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