perchloric acid ethyl 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate

• ChemBase ID: 145454
• Molecular Formular: C28H31ClN2O7
• Molecular Mass: 543.00794
• Monoisotopic Mass: 542.18197902
• SMILES: CCNc1cc2c(cc1C)c(c1cc(/c(=N/CC)/cc1o2)C)c1ccccc1C(=O)OCC.O[Cl](=O)(=O)=O
• Canonical SMILES: O[Cl](=O)(=O)=O.CCOC(=O)c1ccccc1c1c2cc(C)/c(=N/CC)/cc2oc2c1cc(C)c(c2)NCC
• InChI: InChI=1S/C28H30N2O3.ClHO4/c1-6-29-23-15-25-21(13-17(23)4)27(19-11-9-10-12-20(19)28(31)32-8-3)22-14-18(5)24(30-7-2)16-26(22)33-25;2-1(3,4)5/h9-16,29H,6-8H2,1-5H3;(H,2,3,4,5)
• InChIKey: HDAFVOZRAUFNQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: perchloric acid ethyl 2-[6-(ethylamino)-3-(ethylimino)-2,7-dimethyl-3H-xanthen-9-yl]benzoate
• IUPAC Traditional name: perchloric acid ethyl 2-[3-(ethylamino)-6-(ethylimino)-2,7-dimethylxanthen-9-yl]benzoate
• Synonyms: Rhodamine 6G perchlorate; 罗丹明 6G 高氯酸盐

Database IDs

• CAS Number: 13161-28-9
• EC Number: 236-099-4
• MDL Number: MFCD00013117
• PubChem SID: 24855210; 162239660
• PubChem CID: 13651880

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.627902
• LogD (pH = 7.4): 5.328475
• Log P: 5.350967
• Molar Refractivity: 146.9925 cm^3
• Polarizability: 50.481087 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 263-265 °C(lit.)
• Absorption Wavelength: λmax 528 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

• Compostion: Dye content, 99%
• Empirical Formula (Hill Notation): C28H30N2O3 · HClO4

DETAILS

Sigma Aldrich - 252441

Application
Suitable as laser dye
Packaging
1 g in glass bottle
250 mg in glass bottle