9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-iminium; tetrafluoroboranuide

• ChemBase ID: 145140
• Molecular Formular: C28H31BF4N2O3
• Molecular Mass: 530.3619528
• Monoisotopic Mass: 530.23638614
• SMILES: [B-](F)(F)(F)F.CCNc1cc2c(cc1C)c(c1cc(/c(=[NH+]/CC)/cc1o2)C)c1ccccc1C(=O)OCC
• Canonical SMILES: F[B-](F)(F)F.CCOC(=O)c1ccccc1c1c2cc(C)/c(=[NH+]/CC)/cc2oc2c1cc(C)c(c2)NCC
• InChI: InChI=1S/C28H30N2O3.BF4/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;/q;-1/p+1
• InChIKey: ZWOFOSITRJRBCK-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-6-(ethylamino)-2,7-dimethyl-3H-xanthen-3-iminium; tetrafluoroboranuide
• IUPAC Traditional name: 9-[2-(ethoxycarbonyl)phenyl]-N-ethyl-6-(ethylamino)-2,7-dimethylxanthen-3-iminium tetrafluoroborate
• Synonyms: Rhodamine 6G tetrafluoroborate; 罗丹明 6G 四氟硼酸酯

Database IDs

• CAS Number: 54854-14-7
• EC Number: 259-376-1
• MDL Number: MFCD00005054
• PubChem SID: 162239350; 24855211
• PubChem CID: 65212

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.627902
• LogD (pH = 7.4): 5.328475
• Log P: 5.350967
• Molar Refractivity: 158.2074 cm^3
• Polarizability: 50.77036 Å^3
• Polar Surface Area: 61.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 264-266 °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 · HBF4

DETAILS

Sigma Aldrich - 252468

Application
Suitable as a laser dye
Packaging
1 g in glass bottle