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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.

External Resources

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

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