5-hydroxy-2,3-dihydro-1-benzofuran-2-one

• ChemBase ID: 145130
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: c1cc2c(cc1O)CC(=O)O2
• Canonical SMILES: O=C1Oc2c(C1)cc(cc2)O
• InChI: InChI=1S/C8H6O3/c9-6-1-2-7-5(3-6)4-8(10)11-7/h1-3,9H,4H2
• InChIKey: POUITAHNNRJWMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-2,3-dihydro-1-benzofuran-2-one
• IUPAC Traditional name: 5-hydroxy-3H-1-benzofuran-2-one
• Synonyms: 2,5-Dihydroxyphenylacetic acid lactone; Homogentisic lactone; 5-Hydroxy-2(3H)-benzofuranone; 5-Hydroxy-2(3H)-benzofuranone; (2,5-Dihydroxyphenyl)-acetic Acid γ-Lactone; 2,5-Dihydroxyphenylacetic Acid γ-Lactone; 5-Hydroxy-2-coumaranone; 5-Hydroxy-3H-benzofuran-2-one; Homogentisic Acid Lactone; NSC 61996; Homogentisic Acid γ-Lactone; 5-Hydroxybenzofuran-2(3H)-one; 2,5-Dihydroxyphenylacetic acid lactone; 尿黑酸内酯; 2,5-二羟基苯乙酸-γ-内酯; 5-羟基苯并呋喃-2(3H)-酮

Database IDs

• CAS Number: 2688-48-4
• EC Number: 220-252-7
• MDL Number: MFCD00005857
• Beilstein Number: 128621
• PubChem SID: 162239340; 24850197
• PubChem CID: 75898

CALCULATED PROPERTIES

• Acid pKa: 9.382474
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1379789
• LogD (pH = 7.4): 1.133563
• Log P: 1.1380354
• Molar Refractivity: 37.8352 cm^3
• Polarizability: 14.656903 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; DMSO; Ethyl Acetate
• Apperance: Pale Brown Solid
• Melting Point: 190-192°C; 192-194 °C; 192-194 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• 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% (GC); 97%
• Grade: purum
• Empirical Formula (Hill Notation): C8H6O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 167177

Packaging
1 g in glass bottle