4-hydroxy-1,3-dihydro-2-benzofuran-1,3-dione

• ChemBase ID: 117125
• Molecular Formular: C8H4O4
• Molecular Mass: 164.11496
• Monoisotopic Mass: 164.01095861
• SMILES: C1(=O)OC(=O)c2c1c(O)ccc2
• Canonical SMILES: O=C1OC(=O)c2c1c(O)ccc2
• InChI: InChI=1S/C8H4O4/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3,9H
• InChIKey: CCTOEAMRIIXGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1,3-dihydro-2-benzofuran-1,3-dione
• IUPAC Traditional name: 4-hydroxy-2-benzofuran-1,3-dione
• Synonyms: 4-hydroxy-2-benzofuran-1,3-dione; 3-Hydroxyphthalic anhydride; 3-羟基苯二甲酸酐

Database IDs

• CAS Number: 37418-88-5
• MDL Number: MFCD00011557
• Beilstein Number: 135783
• PubChem SID: 24879991; 24858644; 162102130
• PubChem CID: 96580

CALCULATED PROPERTIES

• Acid pKa: 8.895135
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7688451
• LogD (pH = 7.4): 1.75547
• Log P: 1.7690183
• Molar Refractivity: 39.3459 cm^3
• Polarizability: 14.770667 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199-202 °C; 199-202 °C(lit.)
• Partition Coefficient: 1.206

Safety Information

• RTECS: TI3300000
• 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: ≥97.0% (T); 95+%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C8H4O4

DETAILS

Sigma Aldrich - 308021

Packaging
1 g in glass bottle