(2,4-dimethoxyphenyl)methanol

• ChemBase ID: 85341
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: O(c1cc(ccc1CO)OC)C
• Canonical SMILES: COc1cc(OC)ccc1CO
• InChI: InChI=1S/C9H12O3/c1-11-8-4-3-7(6-10)9(5-8)12-2/h3-5,10H,6H2,1-2H3
• InChIKey: RNKOUSCCPHSCFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethoxyphenyl)methanol
• IUPAC Traditional name: (2,4-dimethoxyphenyl)methanol
• Synonyms: 2,4-Dimethoxybenzyl alcohol; (2,4-Dimethoxyphenyl)methanol; 4-(Hydroxymethyl)resorcinol dimethyl ether; 2,4-Dimethoxybenzyl alcohol; 2,4-二甲氧基苯甲醇

Database IDs

• CAS Number: 7314-44-5
• EC Number: 230-775-2
• MDL Number: MFCD00004614
• Beilstein Number: 2091660
• PubChem SID: 162072457; 24849828
• PubChem CID: 81750

CALCULATED PROPERTIES

• Acid pKa: 14.713555
• 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: 17.82404 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 35-39°C; 38-40 °C(lit.); 38-40°C
• Boiling Point: 177-179 °C/10 mmHg(lit.); 177-179°C/10mm; 177-179°C/10mm
• Flash Point: >110°C; >110°C(230°F); >113 °C; >235.4 °F

Safety Information

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

Product Information

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

DETAILS

MP Biomedicals - 05206038

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 159638

Packaging
25, 100 g in glass bottle