(2,5-dimethoxyphenyl)methanol

• ChemBase ID: 75161
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: OCc1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)CO)OC
• InChI: InChI=1S/C9H12O3/c1-11-8-3-4-9(12-2)7(5-8)6-10/h3-5,10H,6H2,1-2H3
• InChIKey: WGQMUABRZGUAOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dimethoxyphenyl)methanol
• IUPAC Traditional name: (2,5-dimethoxyphenyl)methanol
• Synonyms: 2,5-Dimethoxybenzyl alcohol; (2,5-Dimethoxyphenyl)methanol; 2,5-Dimethoxybenzyl alcohol; 2,5-二甲氧基苯甲醇

Database IDs

• CAS Number: 33524-31-1
• EC Number: 251-562-0
• MDL Number: MFCD00004615
• Beilstein Number: 1947607
• PubChem SID: 24864115; 162040079; 24851289
• PubChem CID: 118495

CALCULATED PROPERTIES

• Acid pKa: 14.620234
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89055353
• LogD (pH = 7.4): 0.8905535
• Log P: 0.89055353
• Molar Refractivity: 45.8003 cm^3
• Polarizability: 17.823153 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 122-125 °C/1 mmHg(lit.); 122-125°C/1mm
• Flash Point: >110°C; 113 °C; 235.4 °F
• Density: 1.173; 1.173 g/mL at 25 °C(lit.)
• Refractive Index: 1.5470; n20/D 1.547(lit.); n20/D 1.548

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥99.0% (GC); 95+%; 99%
• Grade: puriss.
• Linear Formula: (CH3O)2C6H3CH2OH

DETAILS

Sigma Aldrich - 187879

Packaging
10 g in glass bottle

Sigma Aldrich - 38697

Other Notes
A convenient self-indicating indicator for the determination of organolithium reagents1