(2,4,5-trimethoxyphenyl)methanol

• ChemBase ID: 58923
• Molecular Formular: C10H14O4
• Molecular Mass: 198.21576
• Monoisotopic Mass: 198.08920893
• SMILES: c1(c(cc(c(c1)CO)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CO)OC
• InChI: InChI=1S/C10H14O4/c1-12-8-5-10(14-3)9(13-2)4-7(8)6-11/h4-5,11H,6H2,1-3H3
• InChIKey: XJNCXXBIDXLPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5-trimethoxyphenyl)methanol
• IUPAC Traditional name: (2,4,5-trimethoxyphenyl)methanol
• Synonyms: (2,4,5-Trimethoxyphenyl)methanol; 2,4,5-Trimethoxybenzyl alcohol; 2,4,5-三甲氧基苯甲醇

Database IDs

• CAS Number: 30038-31-4
• MDL Number: MFCD00021966
• PubChem SID: 162063686; 24851439
• PubChem CID: 854488

CALCULATED PROPERTIES

• Acid pKa: 14.633765
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.73288226
• LogD (pH = 7.4): 0.7328822
• Log P: 0.73288226
• Molar Refractivity: 52.2635 cm^3
• Polarizability: 20.36254 Å^3
• Polar Surface Area: 47.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3O)3C6H2CH2OH

DETAILS

Sigma Aldrich - 190489

Packaging
5, 25 g in glass bottle