4,5,6,7-tetrahydro-1-benzofuran-4-one

• ChemBase ID: 151009
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c1coc2c1C(=O)CCC2
• Canonical SMILES: O=C1CCCc2c1cco2
• InChI: InChI=1S/C8H8O2/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
• InChIKey: DXWQOYPYNPSVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzofuran-4-one
• IUPAC Traditional name: 6,7-dihydro-5H-1-benzofuran-4-one
• Synonyms: 6,7-Dihydro-4(5H)-benzofuranone; 6,7-DIHYDRO-4(5H)-BENZOFURANONE; 4,5,6,7-tetrahydro-1-benzofuran-4-one; 6,7-二氢-4(5H)-苯并呋喃酮

Database IDs

• CAS Number: 16806-93-2
• MDL Number: MFCD00215511
• PubChem SID: 24871303; 162245168
• PubChem CID: 2733541

CALCULATED PROPERTIES

• Acid pKa: 15.510384
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1854639
• LogD (pH = 7.4): 1.1854639
• Log P: 1.1854639
• Molar Refractivity: 36.8716 cm^3
• Polarizability: 13.897823 Å^3
• Polar Surface Area: 30.21 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 30-34 °C(lit.)
• Boiling Point: 115-118 °C/16 mmHg(lit.)
• Density: 1.162 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 1.301

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C8H8O2

DETAILS

Sigma Aldrich - 476773

Packaging
5 g in glass bottle