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

• ChemBase ID: 91442
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: O1c2c(ccc(c2)O)C(=O)C1
• Canonical SMILES: Oc1ccc2c(c1)OCC2=O
• InChI: InChI=1S/C8H6O3/c9-5-1-2-6-7(10)4-11-8(6)3-5/h1-3,9H,4H2
• InChIKey: GBDMODVZBPFQKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2,3-dihydro-1-benzofuran-3-one
• IUPAC Traditional name: 6-hydroxy-2H-1-benzofuran-3-one
• Synonyms: 2,3-Dihydro-6-hydroxybenzo[b]furan-3(2H)-one; 6-Hydroxybenzo[b]furan-3(2H)-one; 6-hydroxybenzofuran-3(2H)-one; 6-Hydroxy-3-coumaranone; 6-Hydroxy-2H-benzofuran-3-one; 6-Hydroxy-3-coumaranone; 6-Hydroxy-2,3-dihydro-1-benzofuran-3-one; 6-Hydroxy-2H-benzofuran-3-one; 6-hydroxy-2,3-dihydrobenzo[b]furan-3-one; 6-hydroxy-1-benzofuran-3(2H)-one; 6-羟基-2H-苯并呋喃-3-酮

Database IDs

• CAS Number: 6272-26-0
• MDL Number: MFCD00068174
• Beilstein Number: 121444
• PubChem SID: 162078141; 24882284
• PubChem CID: 235717

CALCULATED PROPERTIES

• Acid pKa: 7.6274276
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.76777714
• LogD (pH = 7.4): 0.5651855
• Log P: 0.7709858
• Molar Refractivity: 38.3458 cm^3
• Polarizability: 14.645842 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 240°C; 240-242°C; 242-246 °C (dec.)(lit.); 251-253°C
• Hydrophobicity(logP): 1.084

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%; 97%
• Empirical Formula (Hill Notation): C8H6O3
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 630039

Packaging
1, 5 g in glass bottle