(2,3-dimethoxyphenyl)methanol

• ChemBase ID: 107250
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: COc1c(OC)c(CO)ccc1
• Canonical SMILES: OCc1cccc(c1OC)OC
• InChI: InChI=1S/C9H12O3/c1-11-8-5-3-4-7(6-10)9(8)12-2/h3-5,10H,6H2,1-2H3
• InChIKey: CRLBBOBKCLYCJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,3-dimethoxyphenyl)methanol
• IUPAC Traditional name: (2,3-dimethoxyphenyl)methanol
• Synonyms: 2,3-DIMETHOXYBENZYL ALCOHOL; (2,3-dimethoxyphenyl)methanol; 2,3-Dimethoxybenzyl alcohol; 2,3-二甲氧基苯甲醇

Database IDs

• CAS Number: 5653-67-8
• EC Number: 227-099-5
• MDL Number: MFCD00004612
• PubChem SID: 162093013; 24847715
• PubChem CID: 79738

CALCULATED PROPERTIES

• Acid pKa: 14.645324
• 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: 17.82556 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48-51 °C(lit.)
• Boiling Point: 138-142 °C/10 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

MP Biomedicals - 05203048

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 126314

Packaging
5, 25 g in glass bottle