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

• ChemBase ID: 84981
• Molecular Formular: C8H6O2
• Molecular Mass: 134.13204
• Monoisotopic Mass: 134.03677943
• SMILES: O1C(=O)Cc2ccccc12
• Canonical SMILES: O=C1Cc2c(O1)cccc2
• InChI: InChI=1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
• InChIKey: ACZGCWSMSTYWDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1-benzofuran-2-one
• IUPAC Traditional name: 3H-benzofuran-2-one
• Synonyms: 2-Coumaranone; 3H-Benzofuran-2-one; 2,3-Dihydrobenzofuran-2-one; 2-Coumaranone; Benzo[b]furan-2(3H)-one; Benzofuran-2(3H)-one; 2-香豆冉酮; 2-氯杀鼠灵酮

Database IDs

• CAS Number: 553-86-6
• EC Number: 209-052-0
• MDL Number: MFCD00005856
• Beilstein Number: 114689
• PubChem SID: 24847618; 162072097
• PubChem CID: 68382

CALCULATED PROPERTIES

• Acid pKa: 11.312328
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.4416001
• LogD (pH = 7.4): 1.4415478
• Log P: 1.4416008
• Molar Refractivity: 35.8543 cm^3
• Polarizability: 14.022493 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-52°C; 49-51 °C(lit.)
• Boiling Point: 248-250 °C(lit.); 248-250°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.22

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H303
• GHS Precautionary statements: P280G-P305+P351+P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CYP1A2(1544)

Product Information

• Purity: 97%; 99%
• Empirical Formula (Hill Notation): C8H6O2

DETAILS

Sigma Aldrich - 124591

Packaging
1, 10 g in glass bottle