(2,6-dimethoxyphenyl)methanol

• ChemBase ID: 80995
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: O(c1cccc(c1CO)OC)C
• Canonical SMILES: OCc1c(OC)cccc1OC
• InChI: InChI=1S/C9H12O3/c1-11-8-4-3-5-9(12-2)7(8)6-10/h3-5,10H,6H2,1-2H3
• InChIKey: CHBOWGWPYAAYFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,6-dimethoxyphenyl)methanol
• IUPAC Traditional name: (2,6-dimethoxyphenyl)methanol
• Synonyms: (2,6-dimethoxyphenyl)methanol; (2,6-Dimethoxyphenyl)methanol; 2,6-Dimethoxybenzyl alcohol

Database IDs

• CAS Number: 16700-55-3
• MDL Number: MFCD00016862
• PubChem SID: 162068114
• PubChem CID: 2776839

CALCULATED PROPERTIES

• Acid pKa: 14.391317
• 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: 17.824356 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C; 55°C
• Hydrophobicity(logP): 1.112

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 97%

DETAILS

MP Biomedicals - 05221385

MP Biomedicals Rare Chemical collection