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Azorubine
CAS: 3567-69-9 | C20H14N2Na2O7S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3567-69-9
Molecular Formula:
C20H14N2Na2O7S2
Molecular Weight:
504.4530000000002 g/mol
Names and Synonyms:
Azorubine
Water Red 176554
Carmoisine 36011
Eurocert Carmoisine 311804
Dycosacid Red B
Aazorubine
Carmoisine azorubine
Acid Violet Red
Necol Carmoisine
Dyacid Red W
Dinacid Crystal Red A
PuriColor Red ARE 14
Conacid Red AD
Cogilor Red 319.11-90022
Colorosacid Red 2B
Rubine B
Basovit Red 440E
Carmoisine 36025
Acid Naphthol Red B
Dynacid Red C
Water Red 176573
Acid Carmosine S
Neelicol Carmoisine
Carmoisine 90141
Cogilor Red 319.11
Kemacid Carmosine WS
Triacid Rubine WS
Carmoisine 206
Amaranth 36028
Carmoisine B
Acidic Red B
Sicovit Azorubine 85E122
Lissamine Red W
AR 14
Carmoisine WNN 19153
Acid Red B
Acid Red B (Chinese)
Carmoisine A
C.I. Mordant Blue 79
Azorubin
E 122
Ext D and C Red No. 10
Food red 3
C.I. Acid Red 14
Edicol Supra Carmoisine WS
Azo Rubine S
Acid Red 2S
Tertrochrome Blue FB
Solochrome Blue FB
Solar Rubine
Pontacyl Rubine R
Omega Chrome Blue FB
Neklacid Azorubine W
Nacarat Extra Pure A
Nacarat A Export
Nacarat
Lighthouse Chrome Blue 2R
Kiton Rubine R
Kiton Crimson 2R
Kenachrome Blue 2R
Karmesin
Java Rubine N
Hispacid Rubine F
Hidacid Azo Rubine
Hexacol Carmoisine
HD Carmoisine Supra
HD Carmoisine
Fruit Red A Extra Yellowish Geigy
Fenazo Red C
Eurocert Azorubine
Erio Rubine B
Eniacid Brilliant Rubine 3B
Diadem Chrome Blue R
Edicol Supra Carmoisine W
Disodium 2-(4-sulfo-1-naphthylazo)-1-naphthol-4-sulfonate
Diadem Chrome Blue G
Crimson EMBL
Crimson 2EMBL
C.I. Food Red 3
Cilefa Rubine R
Chromotrope FB
Chrome Fast Blue 2R
Certicol Carmoisine S
Carmoisine LAS
Carmoisine GRN
Carmoisine BA-CF
Carmoisine W
Carmoisine S
Carmoisine
Calcocid Rubine XX
Bucacid Azo Rubine
Brilliant Crimson Red
Brilliant Crimson 2R-FQ
Brilliant Carmoisine
Brilliant Acid Rubine M
Brasilan Azo Rubine 2NS
Azo Rubine XX
Azo Rubin Extra
Azo Rubine S Specially Pure
Azo Rubine LZ
Azo Rubine for Food
Amacid Chrome Blue R
Amacid Carmoisine B
Airedale Carmoisine
Acid Rubine
Acid Red 14
Acid Fast Red FB
Acid Chrome Blue FBS
Acid Chrome Blue BA-CF
Acid Chrome Blue BA
Acid Chrome Blue 2R
Acid Brilliant Rubine 2G
C.I. 14720
11959 Red
Azo Rubine
1-Naphthalenesulfonic acid, 4-hydroxy-3-[(4-sulfo-1-naphthalenyl)azo]-, disodium salt
C.I. Acid Red 14, disodium salt
1-Naphthalenesulfonic acid, 4-hydroxy-3-[2-(4-sulfo-1-naphthalenyl)diazenyl]-, sodium salt (1:2)
Tertracid Red CA
Identifiers:
SMILES:
O=S(=O)(O)c1ccc(N=Nc2cc(S(=O)(=O)O)c3ccccc3c2O)c2ccccc12.[Na].[Na]
InChI:
InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);;
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 | 504.45 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Azorubine None | Legacy Database |
| cas-canonical-smile | [Na].O=S(=O)(O)C1=CC=C(N=NC=2C=C(C=3C=CC=CC3C2O)S(=O)(=O)O)C=4C=CC=CC41 None | Legacy Database |
| cas-inchi | InChI=1S/C20H14N2O7S2.2Na/c23-20-15-8-4-3-7-14(15)19(31(27,28)29)11-17(20)22-21-16-9-10-18(30(24,25)26)13-6-2-1-5-12(13)16;;/h1-11,23H,(H,24,25,26)(H,27,28,29);; None | Legacy Database |
| cas-inchi-key | InChIKey=KNRXRFVNUKFLRQ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | C.I. Acid Red 14 None | Legacy Database |
| wikipedia-name | Azorubine None | Legacy Database |
| LogP | 3.845800000000003 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 504.4530000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 504.003781348 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 33 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 7 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 4 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 153.68999999999997 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 124.87400000000004 | RDKit |
