9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride

• ChemBase ID: 103515
• Molecular Formular: C28H31ClN2O3
• Molecular Mass: 479.01034
• Monoisotopic Mass: 478.20232054
• SMILES: [Cl-].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.[Cl-]
• InChI: InChI=1S/C28H30N2O3.ClH/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;1H
• InChIKey: PYWVYCXTNDRMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(2-carboxyphenyl)-6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium chloride
• IUPAC Traditional name: rhodamine B(1+) chloride
• Synonyms: Rhodamine 610, C.I. Pigment Violet 1, Basic Violet 10, C.I. 45170; Rhodamine B; Rhodamine B solution; Basic Violet 10; Brilliant Pink B; Rhodamine O; Tetraethylrhodamine; RHODAMINE B; BRILLIANT RHODAMINE B; C.I. 45170; 四乙基若丹明; 碱性紫 10; 罗丹明 B; 若丹明 O; 若丹明 B; 罗丹明 B 溶液; 罗丹明B

Database IDs

• CAS Number: 81-88-9
• EC Number: 200-661-7; 201-383-9
• MDL Number: MFCD00011931
• Beilstein Number: 4091619; 4119648
• Merck Index: 148183
• PubChem SID: 162090945; 24845316; 24855208; 24899386; 24888129
• PubChem CID: 6694
• CHEBI ID: 52334
• CHEMBL: 428971
• Chemspider ID: 6439
• KEGG ID: C19517
• Wikipedia Title: Rhodamine_B
• Color Index Number: 45170

CALCULATED PROPERTIES

• Acid pKa: 3.4974906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3136566
• LogD (pH = 7.4): 2.341872
• Log P: 1.7813271
• Molar Refractivity: 157.9201 cm^3
• Polarizability: 50.5897 Å^3
• Polar Surface Area: 52.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ~50 g/L in water
• Apperance: red to violet powder
• Melting Point: 210 - 211 °C (Decomposes); 210°C; 210-211 (dec.)(lit.); ca 210°C dec.
• Flash Point: 12 °C; 53.6 °F
• Density: 0.79 g/mL at 20 °C; 1.31
• Absorption Wavelength: λmax 543 nm
• Fluorescence: λex 553 nm; λem 627 nm in methanol

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: BP3675000
• European Hazard Symbols: Flammable (F); X; Irritant (Xi); Harmful (Xn)
• UN Number: 1219
• German water hazard class: 2; 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-36-67; 22-40-41; 22-41; R:22
• Safety Statements: 26-36/37/39-60; 26-39; 7-16-24/25-26; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H319-H336; H302-H318; H318-H351-H302
• GHS Precautionary statements: P210-P261-P305 + P351 + P338; P280-P281-P305+P351+P338-P310-P405-P501A; P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1219 3/PG 2

Product Information

• Purity: ≥97.0% (HPLC); Dye Content ~80-90%
• Concentration: 0.2% in isopropanol
• Grade: adsorption indicator for microscopy (Bact., Bot., Fl., Hist., Vit.); analytical standard; for fluorescence; for TLC derivatization
• Compostion: Dye content, 90%
• Suitability: in accordance for fluorescence
• Quality: for spectrophotometric det. of Cd
• Empirical Formula (Hill Notation): C28H31ClN2O3

DETAILS

MP Biomedicals - 02152021

C.I. 45170
Dye content: ~ 80-90%
Water soluble powder

MP Biomedicals - 05214353

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 83689

Analysis Note
λmax. ～543 nm, E(1%/1cm) ～2200-2800 (Methanol)

Sigma Aldrich - 02558

Application
ready-to-use spray and dip reagent for chromatography

Sigma Aldrich - 252425

Application
Suitable as laser dye. Colorimetric reagent for Cd.
Features and Benefits
Powerful dye.
Packaging
1, 5 g in glass bottle

REFERENCES

• Biological stain.
• Reagent for determination of Cd and Zn: Anal. Chem., 176, 285 (1960); also for various other metals.