7-(diethylamino)-4-methyl-2H-chromen-2-one

• ChemBase ID: 88823
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: o1c2cc(ccc2c(cc1=O)C)N(CC)CC
• Canonical SMILES: CCN(c1ccc2c(c1)oc(=O)cc2C)CC
• InChI: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3
• InChIKey: AFYCEAFSNDLKSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(diethylamino)-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: coumarin 1
• Synonyms: 7-(Diethylamino)-4-methyl-2H-chromen-2-one; 7-(Diethylamino)-4-methyl-2-oxo-2H-chromene; Coumarin 1; 7-(Diethylamino)-4-methylcoumarin; 7-(diethylamino)-4-methyl-2H-chromen-2-one; 4-Methyl-7-diethylaminocoumarin; 4-METHYL-7-DIETHYLAMINOCOUMARIN; COUMARIN 1; 7-Diethylamino-4-methylcoumarin; 7-二乙基氨基-4-甲基香豆素; 香豆素 1; 7-二乙氨基-4-甲基香豆素

Database IDs

• CAS Number: 91-44-1
• EC Number: 202-068-9
• MDL Number: MFCD00006864
• Beilstein Number: 193303
• PubChem SID: 24894226; 162075727
• PubChem CID: 7050

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8791573
• LogD (pH = 7.4): 2.9040866
• Log P: 2.904414
• Molar Refractivity: 69.7564 cm^3
• Polarizability: 26.042484 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72-74°C; 72-75 °C(lit.); 72-75°C; 72-75°C
• Boiling Point: 240°C/6.5mm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• Storage Warning: Harmful/Irritant
• RTECS: GN6370000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 99%
• Empirical Formula (Hill Notation): C14H17NO2

DETAILS

MP Biomedicals - 05206487

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02190344

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

Sigma Aldrich - D87759

Application
Suitable as laser dye
Packaging
100, 500 g in poly bottle
5 g in glass bottle

REFERENCES

• F.P. Schafer, Ed., Dye Lasers , Springer, Berlin, (1973).