5-tert-butyl-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 146901
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: CC(C)(C)c1ccc2c(c1)C(=O)OC2=O
• Canonical SMILES: O=C1OC(=O)c2c1cc(cc2)C(C)(C)C
• InChI: InChI=1S/C12H12O3/c1-12(2,3)7-4-5-8-9(6-7)11(14)15-10(8)13/h4-6H,1-3H3
• InChIKey: YLJYVKLZVHWUCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 5-tert-butyl-2-benzofuran-1,3-dione
• Synonyms: 4-tert-Butylphthalic anhydride; 5-(tert-Butyl)isobenzofuran-1,3-dione

Database IDs

• CAS Number: 32703-79-0
• EC Number: 251-165-2
• MDL Number: MFCD00060127
• PubChem SID: 24868947; 162241093
• PubChem CID: 122930

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.96764
• LogD (pH = 7.4): 2.96764
• Log P: 2.96764
• Molar Refractivity: 56.0309 cm^3
• Polarizability: 21.35736 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 1

PROPERTIES

Physical Property

• Melting Point: 70-75 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Empirical Formula (Hill Notation): C12H12O3

DETAILS

Sigma Aldrich - 454648

Packaging
5 g in glass bottle