5-methoxy-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 67373
• Molecular Formular: C9H6O4
• Molecular Mass: 178.14154
• Monoisotopic Mass: 178.02660867
• SMILES: C1(=O)OC(=O)c2cc(ccc12)OC
• Canonical SMILES: COc1ccc2c(c1)C(=O)OC2=O
• InChI: InChI=1S/C9H6O4/c1-12-5-2-3-6-7(4-5)9(11)13-8(6)10/h2-4H,1H3
• InChIKey: INEIVXABODMRMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-methoxy-2-benzofuran-1,3-dione
• Synonyms: 5-Methoxyisobenzofuran-1,3-dione

Database IDs

• CAS Number: 28281-76-7
• MDL Number: MFCD02670942
• PubChem SID: 162033108
• PubChem CID: 639748

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2649124
• LogD (pH = 7.4): 1.2649124
• Log P: 1.2649124
• Molar Refractivity: 43.8282 cm^3
• Polarizability: 16.655098 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%