3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one

• ChemBase ID: 105481
• Molecular Formular: C20H18N2O2S
• Molecular Mass: 350.43412
• Monoisotopic Mass: 350.10889883
• SMILES: CCN(CC)c1ccc2cc(c(=O)oc2c1)c1nc2ccccc2s1
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)c(c2)c1nc2c(s1)cccc2)CC
• InChI: InChI=1S/C20H18N2O2S/c1-3-22(4-2)14-10-9-13-11-15(20(23)24-17(13)12-14)19-21-16-7-5-6-8-18(16)25-19/h5-12H,3-4H2,1-2H3
• InChIKey: VBVAVBCYMYWNOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-2H-chromen-2-one
• IUPAC Traditional name: coumarin 6
• Synonyms: 3-(2-Benzothiazolyl)-N,N-diethylumbelliferylamine; 3-(2-Benzothiazolyl)-7-(diethylamino)coumarin; Coumarin 6; COUMARIN 6 LASER GRADE; 3-(2'-苯并噻唑基)-7-二乙基氨基香豆素; 香豆素 6

Database IDs

• CAS Number: 38215-36-0
• EC Number: 253-830-2
• MDL Number: MFCD00041869
• Beilstein Number: 1085798
• PubChem SID: 162093871; 24867935
• PubChem CID: 100334

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7696753
• LogD (pH = 7.4): 4.7906046
• Log P: 4.790878
• Molar Refractivity: 100.4744 cm^3
• Polarizability: 39.173138 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 208-210 °C(lit.)
• Absorption Wavelength: λmax 443 nm; λmax 444 nm
• Fluorescence: λem 494 nm in THF; λem 505 nm in ethanol (Lasing peak 534 nm, lasing range 515 - 558 nm (DMSO), pump source XeCl (308 nm))
• Orbital energy: HOMO 5.4 eV; LUMO 2.7 eV

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 98%
• OLED Device Performance: ITO/Alq3:Coumarin 6/Mg:Ag1• Color: green• Max. EQE: 2.5 %
• Empirical Formula (Hill Notation): C20H18N2O2S

DETAILS

MP Biomedicals - 02190347

Laser Grade Suitable for use as laser dye. Efficient laser dye for pulsed and CW operation.

Sigma Aldrich - 442631

Application
Laser dye
Packaging
1, 5 g in glass bottle

Sigma Aldrich - 546283

Application
Laser dye
Material used as Green Dopant
Packaging
100 mg in glass bottle

REFERENCES

• Laser Focus, 9(3) : 35 (1973).
• Opt. Commun., 7 : 248 (1973).