4-methoxybenzene-1,3-diol

• ChemBase ID: 58456
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1cc(cc(c1OC)O)O
• Canonical SMILES: COc1ccc(cc1O)O
• InChI: InChI=1S/C7H8O3/c1-10-7-3-2-5(8)4-6(7)9/h2-4,8-9H,1H3
• InChIKey: GPJJASIJVRXZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,3-diol
• IUPAC Traditional name: 4-methoxybenzene-1,3-diol
• Synonyms: 4-Methoxybenzene-1,3-diol; 4-Methoxy-1,3-benzenediol; 4-Methoxy-resorcinol; 2,4-Dihydroxyanisole; 3-Hydroxy-4-methoxyphenol; 4-Methoxyresorcinol; 4-Methoxyresorcinol

Database IDs

• CAS Number: 6100-60-3
• MDL Number: MFCD00210443
• PubChem SID: 162063219
• PubChem CID: 3083936

CALCULATED PROPERTIES

• Acid pKa: 9.679977
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2084154
• LogD (pH = 7.4): 1.2061844
• Log P: 1.2084439
• Molar Refractivity: 36.483 cm^3
• Polarizability: 14.077285 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false