2,3-dimethoxy-5-methylphenol

• ChemBase ID: 107249
• Molecular Formular: C9H12O3
• Molecular Mass: 168.18978
• Monoisotopic Mass: 168.07864424
• SMILES: COc1cc(C)cc(O)c1OC
• Canonical SMILES: COc1cc(C)cc(c1OC)O
• InChI: InChI=1S/C9H12O3/c1-6-4-7(10)9(12-3)8(5-6)11-2/h4-5,10H,1-3H3
• InChIKey: XBGHSBRNXBJICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxy-5-methylphenol
• IUPAC Traditional name: 2,3-dimethoxy-5-methylphenol
• Synonyms: 4,5-DIMETHOXY-3-HYDROXY-TOLUENE

Database IDs

• CAS Number: 1128-32-1
• PubChem SID: 162093232
• PubChem CID: 70782

CALCULATED PROPERTIES

• Acid pKa: 10.110919
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8677487
• LogD (pH = 7.4): 1.8669208
• Log P: 1.8677593
• Molar Refractivity: 46.0065 cm^3
• Polarizability: 17.74245 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05203046

MP Biomedicals Rare Chemical collection