1,3,4,5,6,7-hexahydro-2-benzofuran-1,3-dione

• ChemBase ID: 122523
• Molecular Formular: C8H8O3
• Molecular Mass: 152.14732
• Monoisotopic Mass: 152.04734412
• SMILES: O1C(=O)C2=C(C1=O)CCCC2
• Canonical SMILES: O=C1OC(=O)C2=C1CCCC2
• InChI: InChI=1S/C8H8O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H2
• InChIKey: HMMBJOWWRLZEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,4,5,6,7-hexahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4,5,6,7-tetrahydro-2-benzofuran-1,3-dione
• Synonyms: Cyclohexene-1,2-dicarboxylic anhydride; 3,4,5,6-Tetrahydrophthalic anhydride; 4,5,6,7-tetrahydroisobenzofuran-1,3-dione; 1,2-环己烯二羧酸酐; 3,4,5,6-四氢邻苯二甲酸酐

Database IDs

• CAS Number: 2426-02-0
• EC Number: 219-374-3
• MDL Number: MFCD00005917
• Beilstein Number: 136335
• PubChem SID: 162216876; 24899964
• PubChem CID: 12475

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7764368
• LogD (pH = 7.4): 1.7764368
• Log P: 1.7764368
• Molar Refractivity: 37.5156 cm^3
• Polarizability: 14.658144 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C; 69-73 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 41-42/43-52/53
• Safety Statements: 22-24-26-37/39-61
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H334-H412
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95%; ≥95.0% (GC); 95%; 97%
• Grade: purum
• Empirical Formula (Hill Notation): C8H8O3

DETAILS

Sigma Aldrich - T14001

Packaging
10, 25 g in glass bottle