1,3-dihydro(1,3-13C2)-2-benzofuran-1,3-dione

• ChemBase ID: 176694
• Molecular Formular: C8H4O3
• Molecular Mass: 150.10086968
• Monoisotopic Mass: 150.02275366
• SMILES: c1ccc2c(c1)[13C](=O)O[13C]2=O
• Canonical SMILES: O=[13C]1O[13C](=O)c2c1cccc2
• InChI: InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H/i7+1,8+1
• InChIKey: LGRFSURHDFAFJT-BFGUONQLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydro(1,3-^1^3C₂)-2-benzofuran-1,3-dione
• IUPAC Traditional name: (1,3-^1^3C₂)-2-benzofuran-1,3-dione
• Synonyms: 1,2-Benzenedicarboxylic Anhydride-13C2; 1,3-Phthalandione-13C2; 2-Benzofuran-1,3-dione-13C2; Araldite HT 901-13C2; ESEN-13C2; HT 901-13C2; NSC 10431-13C2; Phthalandione-13C2; Phthalanhydride-13C2; Phthalic acid anhydride-13C2; Retarder AK-13C2; Retarder B-C-13C2; Retarder ESEN-13C2; Retarder PD-13C2; Rikacid PA-13C2; Sconoc 5-13C2; Sconoc 7-13C2; TGL 6525-13C2; Vulkalent B/C-13C2; Phthalic Acid Anhydride-13C2

Database IDs

• PubChem SID: 164232604
• PubChem CID: 71751657

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4225837
• LogD (pH = 7.4): 1.4225837
• Log P: 1.4225837
• Molar Refractivity: 37.365 cm^3
• Polarizability: 14.102598 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Grey Solid

DETAILS

Toronto Research Chemicals - P384487

Organic reagent used to synthesize phthalates.