2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]benzoate

• ChemBase ID: 104589
• Molecular Formular: C28H30N2O3
• Molecular Mass: 442.5494
• Monoisotopic Mass: 442.22564283
• SMILES: CCN(CC)c1cc2c(cc1)c(c1ccc(=[N+](CC)CC)cc1o2)c1c(cccc1)C(=O)[O-]
• Canonical SMILES: CCN(c1ccc2c(c1)oc1c(c2c2ccccc2C(=O)[O-])ccc(=[N+](CC)CC)c1)CC
• InChI: InChI=1S/C28H30N2O3/c1-5-29(6-2)19-13-15-23-25(17-19)33-26-18-20(30(7-3)8-4)14-16-24(26)27(23)21-11-9-10-12-22(21)28(31)32/h9-18H,5-8H2,1-4H3
• InChIKey: CVAVMIODJQHEEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[6-(diethylamino)-3-(diethyliminiumyl)-3H-xanthen-9-yl]benzoate
• IUPAC Traditional name: 2-[3-(diethylamino)-6-(diethyliminio)xanthen-9-yl]benzoate
• Synonyms: Solvent Red 49; Rhodamine B base; RHODAMINE B BASE

Database IDs

• CAS Number: 509-34-2
• EC Number: 208-096-8
• MDL Number: MFCD00066967
• PubChem SID: 24854024; 162091607
• PubChem CID: 2724252
• Color Index Number: 45170:1

CALCULATED PROPERTIES

• Acid pKa: 3.4974906
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3136566
• LogD (pH = 7.4): 2.341872
• Log P: 1.7813271
• Molar Refractivity: 168.7572 cm^3
• Polarizability: 50.507336 Å^3
• Polar Surface Area: 55.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 544 nm

Safety Information

• Storage Condition: 2-8°C
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; R:22
• Safety Statements: 26-36/37; S:36/37/39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: Dye Content ~95%
• Compostion: Dye content, 97%
• Empirical Formula (Hill Notation): C28H30N2O3

DETAILS

MP Biomedicals - 02156529

C.l. 45170:1
(Solvent Red 49)
Dye content: ~ 95%

Sigma Aldrich - 234141

Packaging
10, 25 g in glass bottle