7-(dimethylamino)-4-(trifluoromethyl)-2H-chromen-2-one

• ChemBase ID: 137504
• Molecular Formular: C12H10F3NO2
• Molecular Mass: 257.2085096
• Monoisotopic Mass: 257.06636323
• SMILES: CN(C)c1ccc2c(cc(=O)oc2c1)C(F)(F)F
• Canonical SMILES: O=c1oc2cc(ccc2c(c1)C(F)(F)F)N(C)C
• InChI: InChI=1S/C12H10F3NO2/c1-16(2)7-3-4-8-9(12(13,14)15)6-11(17)18-10(8)5-7/h3-6H,1-2H3
• InChIKey: KDTAEYOYAZPLIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(dimethylamino)-4-(trifluoromethyl)-2H-chromen-2-one
• IUPAC Traditional name: coumarin 152
• Synonyms: 7-(Dimethylamino)-4-(trifluoromethyl)coumarin; Coumarin 152

Database IDs

• CAS Number: 53518-14-2
• EC Number: 258-598-6
• MDL Number: MFCD00041867
• PubChem SID: 24862191; 162231766
• PubChem CID: 104522

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5542436
• LogD (pH = 7.4): 2.5552127
• Log P: 2.5552251
• Molar Refractivity: 61.1917 cm^3
• Polarizability: 21.726261 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-149 °C(lit.)
• Absorption Wavelength: λmax 395 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C12H10F3NO2

DETAILS

Sigma Aldrich - 363324

Application
Suitable as a laser dye