3,5-dimethoxyphenol

• ChemBase ID: 75699
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: Oc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(OC)cc(c1)O
• InChI: InChI=1S/C8H10O3/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5,9H,1-2H3
• InChIKey: XQDNFAMOIPNVES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethoxyphenol
• IUPAC Traditional name: 3,5-dimethoxyphenol
• Synonyms: Phloroglucinol dimethyl ether; 3,5-Dimethoxyphenol; 3,5-Dimethoxyphenol; 间苯三酚二甲醚; 3,5-二甲氧基苯酚

Database IDs

• CAS Number: 500-99-2
• EC Number: 207-917-7
• MDL Number: MFCD00008388
• Beilstein Number: 1239156
• PubChem SID: 24864184; 24848062; 162040617
• PubChem CID: 10383

CALCULATED PROPERTIES

• Acid pKa: 9.455781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3542902
• LogD (pH = 7.4): 1.3505597
• Log P: 1.3543379
• Molar Refractivity: 40.9653 cm^3
• Polarizability: 15.979315 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38-42°C; 40-43 °C(lit.); 40-45 °C; 45-47°C
• Boiling Point: 172-175 °C/17 mmHg(lit.); 172-175°C; 172-175°C/17mm
• Flash Point: 78°C; 78°C(173°F)

Safety Information

• Storage Warning: Air & Light Sensitive; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• 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: ≥98.5% (GC); 98%; 99%
• Grade: purum
• Linear Formula: (CH3O)2C6H3OH

DETAILS

Sigma Aldrich - 132632

Packaging
5, 10, 50 g in glass bottle