(3aS,7aS)-octahydro-2-benzofuran-1,3-dione

• ChemBase ID: 149017
• Molecular Formular: C8H10O3
• Molecular Mass: 154.1632
• Monoisotopic Mass: 154.06299418
• SMILES: C1CC[C@H]2[C@H](C1)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)[C@@H]2[C@@H]1CCCC2
• InChI: InChI=1S/C8H10O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h5-6H,1-4H2/t5-,6-/m0/s1
• InChIKey: MUTGBJKUEZFXGO-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,7aS)-octahydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: (3aS,7aS)-hexahydro-2-benzofuran-1,3-dione
• Synonyms: trans-Hexahydrophthalic anhydride; trans-1,2-Cyclohexanedicarboxylic anhydride; 反-六氢邻苯二甲酸酐; 反-1,2-环己二甲酸酐

Database IDs

• CAS Number: 14166-21-3
• EC Number: 238-009-9
• MDL Number: MFCD00064345
• PubChem SID: 162243186; 24848900
• PubChem CID: 12261141

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.247073
• LogD (pH = 7.4): 1.247073
• Log P: 1.247073
• Molar Refractivity: 36.8804 cm^3
• Polarizability: 14.908308 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145-147 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 41-42/43
• Safety Statements: 23-24-26-37/39
• GHS Pictograms: GHS05; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H317-H318-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H10O3

DETAILS

Sigma Aldrich - 148296

Packaging
1, 10 g in glass bottle