(3,5-dimethoxyphenyl)methanol

• ChemBase ID: 70051
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: C(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: OCc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C9H12O3/c1-11-8-3-7(6-10)4-9(5-8)12-2/h3-5,10H,6H2,1-2H3
• InChIKey: AUDBREYGQOXIFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,5-dimethoxyphenyl)methanol
• IUPAC Traditional name: (3,5-dimethoxyphenyl)methanol
• Synonyms: 3,5-Dimethoxybenzyl alcohol; 3,5-Dimethoxybenzyl alcohol; 3,5-二甲氧基苯甲醇; 3,5-二甲氧基苯苄醇

Database IDs

• CAS Number: 705-76-0
• EC Number: 211-888-6
• MDL Number: MFCD00004641
• Beilstein Number: 1866305
• PubChem SID: 24851502; 162035776
• PubChem CID: 69718

CALCULATED PROPERTIES

• Acid pKa: 14.865047
• 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: 17.823809 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-46 °C(lit.); 46-50°C
• Boiling Point: 183-186°C/20mm
• Flash Point: >110°C(230°F); 110 °C; 230 °F

Safety Information

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

Product Information

• Purity: 95+%; 97%; 98%; 99%
• Linear Formula: (CH3O)2C6H3CH2OH

DETAILS

Sigma Aldrich - 191655

Packaging
1, 5, 25 g in glass bottle