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GRM 980
CAS: 81-88-9 | C28H31ClN2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81-88-9
Molecular Formula:
C28H31ClN2O3
Molecular Weight:
479.02000000000027 g/mol
Names and Synonyms:
GRM 980
Rhodamine B
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride (1:1)
[9-(o-Carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]diethylammonium chloride
Ammonium, [9-(o-carboxyphenyl)-6-(diethylamino)-3H-xanthen-3-ylidene]diethyl-, chloride
Xanthylium, 9-(2-carboxyphenyl)-3,6-bis(diethylamino)-, chloride
11411 Red
C.I. 45170
ADC Rhodamine B
Aizen Rhodamine BH
Akiriku Rhodamine B
Calcozine Red BX
Calcozine Rhodamine BXP
Cerise Toner X 1127
Diabasic Rhodamine B
Edicol Supra Rose B
Eriosin Rhodamine B
Hexacol Rhodamine B Extra
Ikada Rhodamine B
Mitsui Rhodamine BX
Rheonine B
Rhodamine, tetraethyl-
Rhodamine B
Rhodamine BA
Rhodamine BA Export
Rhodamine BN
Rhodamine BS
Rhodamine BX
Rhodamine BXL
Rhodamine BXP
Rhodamine B Extra S
Rhodamine B Extra M 310
Rhodamine FB
Rhodamine Lake Red B
Sicilian Cerise Toner A 7127
Symulex Magenta F
Symulex Rhodamine B Toner F
Takaoka Rhodamine B
Tetraethylrhodamine
C.I. Food Red 15
Aizen Rhodamine BHC
Edicol Supra Rose BS
Rhodamine B Extra
D and C Red No. 19
C.I. Basic Violet 10
FD And C Red No. 19
Rhodamine B 500 hydrochloride
Basic Violet 10
Red No. 213
Rhodamine B 500
Rhodamine S (Russian)
Rhodamine S
Rhodamine O
Japan Red 213
Japan Red No. 213
Flexo Red 540
Basonyl Red 540
D&C Red No. 19
Basonyl Red 545
Basazol Red 71P
Aizen Rhodamine B
Rhodamine 610 chloride
Sumiplast Pink B
Brilliant Pink B
OP 312
Basic Rose Red
D&C Red 19
Basic Rose Extract
Basonyl Red 545FL
LC 6100
Rhodamine BDC
Chromatint Rhodamine B
Basazol Red 71L
RHB
Amezin Rhodamine B Liquid
Rhodamine B-EX
Identifiers:
SMILES:
CCN(CC)c1ccc2c(-c3ccccc3C(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1.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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 479.02 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Rhodamine_B None | Legacy Database |
| cas-canonical-smile | [Cl-].O=C(O)C=1C=CC=CC1C=2C=3C=CC(=CC3[O+]=C4C=C(C=CC42)N(CC)CC)N(CC)CC None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=PYWVYCXTNDRMGF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 165 °C None | Legacy Database |
| cas-name | Rhodamine B None | Legacy Database |
| wikipedia-name | Rhodamine B None | Legacy Database |
| LogP | 6.011800000000006 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 479.02000000000027 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 478.202320532 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 34 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 8 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 57.91000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 142.26349999999988 | RDKit |
