1,3-dihydro(2H4)-2-benzofuran-1,3-dione

• ChemBase ID: 147847
• Molecular Formular: C8H4O3
• Molecular Mass: 148.11556
• Monoisotopic Mass: 148.01604399
• SMILES: c1ccc2c(c1)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C8H4O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H
• InChIKey: LGRFSURHDFAFJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dihydro(^2H₄)-2-benzofuran-1,3-dione
• IUPAC Traditional name: (^2H₄)-2-benzofuran-1,3-dione
• Synonyms: Phthalic anhydride-d4; 邻苯二甲酸酐-d4

Database IDs

• CAS Number: 75935-32-9
• MDL Number: MFCD00145119
• PubChem SID: 24869280; 162242029
• PubChem CID: 16212996

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: 14.125291 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-134 °C(lit.)
• Boiling Point: 284 °C(lit.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2214
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-37/38-41-42/43
• Safety Statements: 23-24/25-26-37/39-46
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H317-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• RID/ADR: UN 2214 8/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 152.06 by atom % calculation
• Empirical Formula (Hill Notation): C8D4O3

DETAILS

Sigma Aldrich - 457086

Packaging
500 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.