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Molecule
Rhodamine B
CAS: 81-88-9 · C28H31ClN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 81-88-9
- Molecular Formula
- C28H31ClN2O3
- Molecular Mass
- 479.02 g/mol
Identifiers
CAS Registry Number
81-88-9
SMILES
CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1.Cl
InChI Key
PYWVYCXTNDRMGF-UHFFFAOYSA-N
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
Names and Synonyms
- Rhodamine B Synonym
- Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride (1:1) Synonym
- [9-(o-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]diethylammonium chloride Synonym
- Ammonium, [9-(o-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]diethyl-, chloride Synonym
- Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride Synonym
- 11411 Red Synonym
- C.I. 45170 Synonym
- ADC Rhodamine B Synonym
- Aizen Rhodamine BH Synonym
- Akiriku Rhodamine B Synonym
- Calcozine Red BX Synonym
- Calcozine Rhodamine BXP Synonym
- Cerise Toner X 1127 Synonym
- Diabasic Rhodamine B Synonym
- Edicol Supra Rose B Synonym
- Eriosin Rhodamine B Synonym
- Hexacol Rhodamine B Extra Synonym
- Ikada Rhodamine B Synonym
- Mitsui Rhodamine BX Synonym
- Rheonine B Synonym
- Rhodamine, tetraethyl- Synonym
- Rhodamine B Synonym
- Rhodamine BA Synonym
- Rhodamine BA Export Synonym
- Rhodamine BN Synonym
- Rhodamine BS Synonym
- Rhodamine BX Synonym
- Rhodamine BXL Synonym
- Rhodamine BXP Synonym
- Rhodamine B Extra S Synonym
- Rhodamine B Extra M 310 Synonym
- Rhodamine FB Synonym
- Rhodamine Lake Red B Synonym
- Sicilian Cerise Toner A 7127 Synonym
- Symulex Magenta F Synonym
- Symulex Rhodamine B Toner F Synonym
- Takaoka Rhodamine B Synonym
- Tetraethylrhodamine Synonym
- C.I. Food Red 15 Synonym
- Aizen Rhodamine BHC Synonym
- Edicol Supra Rose BS Synonym
- Rhodamine B Extra Synonym
- D and C Red No. 19 Synonym
- C.I. Basic Violet 10 Synonym
- FD And C Red No. 19 Synonym
- Rhodamine B 500 hydrochloride Synonym
- Basic Violet 10 Synonym
- Red No. 213 Synonym
- Rhodamine B 500 Synonym
- Rhodamine S (Russian) Synonym
- Rhodamine S Synonym
- Rhodamine O Synonym
- Japan Red 213 Synonym
- Japan Red No. 213 Synonym
- Flexo Red 540 Synonym
- Basonyl Red 540 Synonym
- D&C Red No. 19 Synonym
- Basonyl Red 545 Synonym
- Basazol Red 71P Synonym
- Aizen Rhodamine B Synonym
- Rhodamine 610 chloride Synonym
- Sumiplast Pink B Synonym
- Brilliant Pink B Synonym
- OP 312 Synonym
- Basic Rose Red Synonym
- D&C Red 19 Synonym
- Basic Rose Extract Synonym
- Basonyl Red 545FL Synonym
- LC 6100 Synonym
- Rhodamine BDC Synonym
- Chromatint Rhodamine B Synonym
- Basazol Red 71L Synonym
- RHB Synonym
- Amezin Rhodamine B Liquid Synonym
- Rhodamine B-EX Synonym
- GRM 980 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 479.02 g/mol | CAS Common Chemistry |
| 479.02000000000027 g/mol | RDKit | |
| 479.017 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Rhodamine_B | CAS Common Chemistry |
| Canonical SMILES | [Cl-].O=C(O)C=1C=CC=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(CC)CC)N(CC)CC | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=PYWVYCXTNDRMGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Rhodamine B | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 57.91000000000001 Ų | RDKit |
| 57.91 Ų | RDKit | |
| LogP | 6.011800000000006 | RDKit |
| 6.0118 | RDKit | |
| 5.6 | chempirical lib | |
| Molar Refractivity | 142.26349999999988 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 478.202320532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 479.02 g/mol. Edit any field — others recompute live.
