3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 156120
• Molecular Formular: C17H14O5
• Molecular Mass: 298.29006
• Monoisotopic Mass: 298.08412355
• SMILES: CC(=O)CC(c1ccco1)c1c(c2ccccc2oc1=O)O
• Canonical SMILES: CC(=O)CC(c1c(=O)oc2c(c1O)cccc2)c1ccco1
• InChI: InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3
• InChIKey: JFIXKFSJCQNGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: coumafuryl
• Synonyms: 3-(α-Acetonyl-2-furylmethyl)-4-hydroxycoumarin; 3-(α-Acetonylfuryl)-4-hydroxy-coumarin; Coumafuryl; 克鼠灵; 薰草呋; 克灭鼠

Database IDs

• CAS Number: 117-52-2
• EC Number: 204-195-5
• MDL Number: MFCD00128012
• Beilstein Number: 6817711
• PubChem SID: 24861135; 162250258
• PubChem CID: 54689800

CALCULATED PROPERTIES

• Acid pKa: 5.851748
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5674517
• LogD (pH = 7.4): 0.18878296
• Log P: 1.7270002
• Molar Refractivity: 79.328 cm^3
• Polarizability: 30.235111 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >212 °C; >413.6 °F

Safety Information

• RTECS: GN4850000
• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 25-48/25-52/53
• Safety Statements: 37-45-61
• GHS Pictograms: GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H372-H412
• GHS Precautionary statements: P273-P301 + P310-P314
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C17H14O5

DETAILS

Sigma Aldrich - 34324

Legal Information
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