5-(hydroxymethyl)-2-methoxyphenol

• ChemBase ID: 69835
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: C(c1cc(c(cc1)OC)O)O
• Canonical SMILES: OCc1ccc(c(c1)O)OC
• InChI: InChI=1S/C8H10O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-4,9-10H,5H2,1H3
• InChIKey: WHKRHBLAJFYZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methoxyphenol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methoxyphenol
• Synonyms: Isovanillyl alcohol; 3-Hydroxy-4-methoxybenzyl alcohol; 3-Hydroxy-4-methoxybenzyl alcohol; 3-羟基-4-甲氧基苯甲醇; 异香草醇

Database IDs

• CAS Number: 4383-06-6
• EC Number: 224-489-7
• MDL Number: MFCD00004644
• Beilstein Number: 1867860
• PubChem SID: 162035560; 24851161; 24879479
• PubChem CID: 78089

CALCULATED PROPERTIES

• Acid pKa: 9.809447
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7446383
• LogD (pH = 7.4): 0.7429823
• Log P: 0.7446595
• Molar Refractivity: 41.318 cm^3
• Polarizability: 15.919499 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-136 °C; 135-137 °C(lit.); 135-137°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (GC); 95+%; 97%; 98%
• Grade: purum
• Linear Formula: HOC6H3(OCH3)CH2OH

DETAILS

Sigma Aldrich - 188433

Packaging
10, 50 g in glass bottle