(2,4-dimethoxy-3-methylphenyl)methanol

• ChemBase ID: 146089
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: Cc1c(ccc(c1OC)CO)OC
• Canonical SMILES: COc1c(CO)ccc(c1C)OC
• InChI: InChI=1S/C10H14O3/c1-7-9(12-2)5-4-8(6-11)10(7)13-3/h4-5,11H,6H2,1-3H3
• InChIKey: OYDNASJHGPHKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4-dimethoxy-3-methylphenyl)methanol
• IUPAC Traditional name: (2,4-dimethoxy-3-methylphenyl)methanol
• Synonyms: 2,4-Dimethoxy-3-methylbenzyl alcohol; 2,4-二甲氧基-3-甲基苯甲醇

Database IDs

• CAS Number: 78647-61-7
• MDL Number: MFCD00012290
• PubChem SID: 162240288
• PubChem CID: 4164278

CALCULATED PROPERTIES

• Acid pKa: 14.769848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4039749
• LogD (pH = 7.4): 1.4039749
• Log P: 1.4039749
• Molar Refractivity: 50.8415 cm^3
• Polarizability: 19.587723 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80-90 °C/0.3 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.131 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H14O3