Rhodamine B
Athanor · official
C28H31ClN2O3 · 479 g/mol
IUPAC name: [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
Also called basic violet 10, fluorescent dye
DangerHarmful if swallowed · Causes serious eye damage · Harmful to aquatic life with long lasting effectsNames and identifiers
- IUPAC name
- [9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
- Synonyms
- basic violet 10, fluorescent dye, Basic Violet 10
+ 37 more
Brilliant Pink B, Tetraethylrhodamine, Rhodamine B chloride, Calcozine Red BX, Symulex Magenta F, Rhodamine, Rhodamine O, Rheonine B, Rhodamine FB, Geranium lake N, Rhodamine BA, Rhodamine BF, Rhodamine BL, Rhodamine BN, Rhodamine BS, Rhodamine BX, Rhodamine BXL, Rhodamine BXP, Basic Rose Red, Rhodamine Lake Red B, Symulex Pink F, ADC Rhodamine B, Edicol Suppa Rose BS, Rhodamine FB CL, Acid Brilliant Pink B, Ikada Rhodamine B, Rhodamine B Extra, Certiqual Rhodamine, Aizen Rhodamine BH, Akiriku Rhodamine B, Eriosin Rhodamine B, Takaoka Rhodamine B, Mitsui Rhodamine BX, Rhodamine BA Export, Aizen Rhodamine BHC, Basonyl Red 545, Diabasic Rhodamine B
- Molecular formula
- C28H31ClN2O3
- Empirical formula
- C28H31ClN2O3
- Molecular weight
- 479 g/mol
- Exact mass
- 478.20232
- CAS number
- 81-88-9
- PubChem CID
- 6694
- Canonical SMILES
- CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[Cl-]
- Isomeric SMILES
- CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=CC=CC=C4C(=O)O.[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
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- C.i. food red 15 appears as green crystals or reddish-violet powder. Used as a dye, especially for paper, as a metal chelating reagent, and in drugs and cosmetics.[1]
2 values
From CAMEO Chemicals, the most authoritative source here.
Value As written Source –shown C.i. food red 15 appears as green crystals or reddish-violet powder. Used as a dye, especially for paper, as a metal chelating reagent, and in drugs and cosmetics. [1] CAMEO Chemicals – Green crystals or reddish-violet powder. [2] Occupational Safety and Health Administration (OSHA)
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 34
- Rings
- 4
- Aromatic rings
- 2
- Fraction sp³ carbons (Fsp3)
- 0.29
- H-bond donors
- 1
- H-bond acceptors
- 3 computed here · PubChem 5
- Rotatable bonds
- 7
- TPSA (Ų)
- 56.7 computed here · PubChem 52.8
- Formal charge
- 0
- Complexity
- 811 PubChem
- Stereocenters
- None
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C70.21%
- H6.52%
- Cl7.40%
- N5.85%
- O10.02%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- 2.57 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -4.4 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 2.93 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 479.02
- log P ≤ 5 (Crippen): 2.57
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 3
Passes all four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Danger
Most widely reported: 2,557 company reports to ECHA. Source [4].
- Corrosive
- Harmful or irritant
- H302Harmful if swallowed (13.6% of reports)
- H318Causes serious eye damage (98.2% of reports)
- H412Harmful to aquatic life with long lasting effects (93.9% of reports)
Precautionary statements: P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P501
View all classifications (2)
- [4] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 0.9% (22 of 2557) of reports.
- [4] European Chemicals Agency (ECHA) · 2,557 reports · DangerH302, H318, H412
Safety data sheets on the supplier’s page: 001Chemical, Aladdin Scientific, Ambeed.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRSpectraBase (Varian CFT-20)
- 13C NMRSpectraBase
- GC-MSSpectraBase
- Other MSHazardous Substances Data Bank (HSDB)
- UVHazardous Substances Data Bank (HSDB)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (Bruker IFS 85 · KBr-Pellet)
- ATR-IRSpectraBase (Bruker Tensor 27 FT-IR · ATR-Neat (DuraSamplIR II))
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
- [2]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · via PubChem · retrieved 2026-10-14
- [3]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [4]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.