7-(diethylamino)-2H-chromen-2-one

• ChemBase ID: 153972
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: CCN(CC)c1ccc2ccc(=O)oc2c1
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)cc2)CC
• InChI: InChI=1S/C13H15NO2/c1-3-14(4-2)11-7-5-10-6-8-13(15)16-12(10)9-11/h5-9H,3-4H2,1-2H3
• InChIKey: QXAMGWKESXGGNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(diethylamino)-2H-chromen-2-one
• IUPAC Traditional name: 7-(diethylamino)chromen-2-one
• Synonyms: 7-(Diethylamino)coumarin; Coumarin 466; Coumarin 110; 7-(二乙氨基)香豆素; 香豆素 110

Database IDs

• CAS Number: 20571-42-0
• EC Number: 243-888-7
• MDL Number: MFCD00232946
• Beilstein Number: 3609055
• PubChem SID: 162248111
• PubChem CID: 88598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5761056
• LogD (pH = 7.4): 2.604643
• Log P: 2.6050193
• Molar Refractivity: 65.4744 cm^3
• Polarizability: 24.200495 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-96 °C(lit.)
• Absorption Wavelength: λmax 377 nm
• Fluorescence: λem 453 nm in ethanol (Lasing peak 470 nm, lasing range 449 - 505 nm (methanol), pump source XeCl (308 nm)); λex 380 nm; λem 460 nm in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC)
• Compostion: Dye content, 99%
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C13H14NO2; C13H15NO2

DETAILS

Sigma Aldrich - 546178

Features and Benefits
Laser dye