3,4,5-trimethoxyphenol

• ChemBase ID: 140518
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: COc1cc(cc(c1OC)OC)O
• Canonical SMILES: COc1c(OC)cc(cc1OC)O
• InChI: InChI=1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
• InChIKey: VTCDZPUMZAZMSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxyphenol
• IUPAC Traditional name: 3,4,5-trimethoxyphenol
• Synonyms: 3,4,5-Trimethoxyphenol; 3,4,5-Trimethoxyphenol; Antiarol; 3,4,5-TriMethoxyphenol; 3,4,5-三甲氧基苯酚

Database IDs

• CAS Number: 642-71-7
• EC Number: 211-387-2
• MDL Number: MFCD00008389
• Beilstein Number: 1958573
• PubChem SID: 162234762
• PubChem CID: 69505

CALCULATED PROPERTIES

• Acid pKa: 9.935057
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1966509
• LogD (pH = 7.4): 1.1954092
• Log P: 1.1966667
• Molar Refractivity: 47.4285 cm^3
• Polarizability: 18.52409 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder
• Melting Point: 143-148°C; 145-149 °C

Safety Information

• Storage Warning: Light Sensitive
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 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%; 97.0
• Linear Formula: (CH3O)3C6H2OH

DETAILS

Sigma Aldrich - 687162

Packaging
5, 25 g in glass bottle