4-(hydroxymethyl)-2,6-dimethoxyphenol

• ChemBase ID: 107245
• Molecular Formular: C9H12O4
• Molecular Mass: 184.18918
• Monoisotopic Mass: 184.07355886
• SMILES: COc1cc(CO)cc(OC)c1O
• Canonical SMILES: COc1cc(CO)cc(c1O)OC
• InChI: InChI=1S/C9H12O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-4,10-11H,5H2,1-2H3
• InChIKey: LUOAEJWSKPQLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-2,6-dimethoxyphenol
• IUPAC Traditional name: 4-(hydroxymethyl)-2,6-dimethoxyphenol
• Synonyms: 3,5-DIMETHOXY-4-HYDROXYBENZYL ALCOHOL; 4-Hydroxy-3,5-dimethoxybenzyl alcohol; 3,5-Dimethoxy-4-hydroxybenzyl alcohol; Syringic alcohol; 4-羟基-3,5-二甲氧基苄醇

Database IDs

• CAS Number: 530-56-3
• EC Number: 208-485-2
• MDL Number: MFCD00016871
• Beilstein Number: 1873975
• PubChem SID: 162093700
• PubChem CID: 10741

CALCULATED PROPERTIES

• Acid pKa: 9.307654
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.58692104
• LogD (pH = 7.4): 0.5816882
• Log P: 0.5869882
• Molar Refractivity: 47.7812 cm^3
• Polarizability: 18.464203 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-132°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05203039

MP Biomedicals Rare Chemical collection