4,7-dimethyl-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 85319
• Molecular Formular: C10H8O3
• Molecular Mass: 176.16872
• Monoisotopic Mass: 176.04734412
• SMILES: O1C(=O)c2c(ccc(c2C1=O)C)C
• Canonical SMILES: O=C1OC(=O)c2c1c(C)ccc2C
• InChI: InChI=1S/C10H8O3/c1-5-3-4-6(2)8-7(5)9(11)13-10(8)12/h3-4H,1-2H3
• InChIKey: WEPCDISQBQXOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4,7-dimethyl-2-benzofuran-1,3-dione
• Synonyms: 4,7-dimethyl-2-benzofuran-1,3-dione

Database IDs

• MDL Number: MFCD00094951
• PubChem SID: 162072435
• PubChem CID: 21616

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4494264
• LogD (pH = 7.4): 2.4494264
• Log P: 2.4494264
• Molar Refractivity: 47.4474 cm^3
• Polarizability: 17.61718 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Corrosive