3,4,6-trimethoxy-1,3-dihydro-2-benzofuran-1-one

• ChemBase ID: 151394
• Molecular Formular: C11H12O5
• Molecular Mass: 224.20998
• Monoisotopic Mass: 224.06847348
• SMILES: COc1cc2c(c(c1)OC)C(OC2=O)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)C(=O)OC2OC
• InChI: InChI=1S/C11H12O5/c1-13-6-4-7-9(8(5-6)14-2)11(15-3)16-10(7)12/h4-5,11H,1-3H3
• InChIKey: JNVLFUCEKYADLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,6-trimethoxy-1,3-dihydro-2-benzofuran-1-one
• IUPAC Traditional name: 3,4,6-trimethoxy-3H-2-benzofuran-1-one
• Synonyms: 3,4,6-Trimethoxyphthalide; 3,4,6-Trimethoxy-1(3H)-isobenzofuranone; 3,4,6-三甲氧基苯酞; 3,4,6-三甲氧基-1(3H)-异苯并呋喃酮

Database IDs

• CAS Number: 189454-29-3
• MDL Number: MFCD01312574
• PubChem SID: 24871108; 162245548
• PubChem CID: 2818143

CALCULATED PROPERTIES

• Acid pKa: 15.919277
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4915102
• LogD (pH = 7.4): 1.4915102
• Log P: 1.4915102
• Molar Refractivity: 55.3454 cm^3
• Polarizability: 21.655935 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-152 °C(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H12O5

DETAILS

Sigma Aldrich - 475297

Packaging
5 g in glass bottle