2-methoxybenzene-1,3-diol

• ChemBase ID: 173158
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1(cccc(c1OC)O)O
• Canonical SMILES: COc1c(O)cccc1O
• InChI: InChI=1S/C7H8O3/c1-10-7-5(8)3-2-4-6(7)9/h2-4,8-9H,1H3
• InChIKey: QFYYAIBEHOEZKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxybenzene-1,3-diol
• IUPAC Traditional name: 2-methoxybenzene-1,3-diol
• Synonyms: 2-Methoxy-1,3-benzenediol; 1,3-Dihydroxy-2-methoxybenzene; 2-O-Methylpyrogallol; Pyrogallol-2-methyl Ether; 2-Methoxyresorcinol

Database IDs

• CAS Number: 29267-67-2
• PubChem SID: 164229068
• PubChem CID: 121805

CALCULATED PROPERTIES

• Acid pKa: 9.77787
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2084211
• LogD (pH = 7.4): 1.2066404
• Log P: 1.2084439
• Molar Refractivity: 36.483 cm^3
• Polarizability: 14.079578 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Light Beige Solid
• Melting Point: 82-84°C

Safety Information

• Storage Condition: Refrigerator