2-(hydroxymethyl)-6-methoxyphenol

• ChemBase ID: 149094
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: COc1cccc(c1O)CO
• Canonical SMILES: OCc1cccc(c1O)OC
• InChI: InChI=1S/C8H10O3/c1-11-7-4-2-3-6(5-9)8(7)10/h2-4,9-10H,5H2,1H3
• InChIKey: OSZHSESNQIMXMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-6-methoxyphenol
• IUPAC Traditional name: 2-(hydroxymethyl)-6-methoxyphenol
• Synonyms: o-Vanillyl alcohol; 2-Hydroxy-3-methoxybenzyl alcohol; 邻香草醇; 2-羟基-3-甲氧基苄醇

Database IDs

• CAS Number: 4383-05-5
• EC Number: 224-488-1
• MDL Number: MFCD00008362
• PubChem SID: 24858465; 162243262
• PubChem CID: 78088

CALCULATED PROPERTIES

• Polarizability: 15.919794 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 10.385586
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7446538
• LogD (pH = 7.4): 0.7442139
• Log P: 0.7446595
• Molar Refractivity: 41.318 cm^3

PROPERTIES

Physical Property

• Melting Point: 61-63 °C(lit.)
• Boiling Point: 135 °C/0.2 mmHg(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: HOC6H3(OCH3)CH2OH

DETAILS

Sigma Aldrich - 305960

Packaging
5 g in glass bottle