5-hydroxy-2-methoxyphenyl acetate

• ChemBase ID: 172731
• Molecular Formular: C9H10O4
• Molecular Mass: 182.1733
• Monoisotopic Mass: 182.0579088
• SMILES: c1cc(cc(c1OC)OC(=O)C)O
• Canonical SMILES: COc1ccc(cc1OC(=O)C)O
• InChI: InChI=1S/C9H10O4/c1-6(10)13-9-5-7(11)3-4-8(9)12-2/h3-5,11H,1-2H3
• InChIKey: HQRTWUHDOCDAJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2-methoxyphenyl acetate
• IUPAC Traditional name: 5-hydroxy-2-methoxyphenyl acetate
• Synonyms: 4-Methoxy-resorcinol 3-Acetate; 4-Methoxy-1,3-benzenediol 3-Acetate; 4-Methoxy-1,3-benzenediol 3-Acetate

Database IDs

• CAS Number: 99179-72-3
• PubChem SID: 164228641
• PubChem CID: 69700124

CALCULATED PROPERTIES

• Acid pKa: 9.494452
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1192265
• LogD (pH = 7.4): 1.1158104
• Log P: 1.1192702
• Molar Refractivity: 45.6345 cm^3
• Polarizability: 17.923056 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Off-White Solid