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Molecule
Acid Orange 20
CAS: 523-44-4 · C16H12N2NaO4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 523-44-4
- Molecular Formula
- C16H12N2NaO4S
- Molecular Mass
- 351.34 g/mol
Identifiers
CAS Registry Number
523-44-4
SMILES
O=S(=O)(O)c1ccc(N=Nc2ccc(O)c3ccccc23)cc1.[Na]
InChI Key
CEQOUNIKCGZOPR-UHFFFAOYSA-N
InChI
InChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,19H,(H,20,21,22);
Names and Synonyms
- Acid Orange 20 Common Name
- Benzenesulfonic acid, 4-[2-(4-hydroxy-1-naphthalenyl)diazenyl]-, sodium salt (1:1) Synonym
- C.I. Acid Orange 20, monosodium salt Synonym
- Benzenesulfonic acid, 4-[(4-hydroxy-1-naphthalenyl)azo]-, monosodium salt Synonym
- C.I. Acid Orange 20 Synonym
- C.I. 14600 Synonym
- Acid Leather Orange I Synonym
- Acid Orange I Synonym
- Aizen Orange I Synonym
- Certiqual Orange I Synonym
- Dye orange No. 1 Synonym
- Eniacid Orange I Synonym
- Ext D and C Orange No. 3 Synonym
- Hispacid Orange 1 Synonym
- Java Orange I Synonym
- Naphthalene Orange I Synonym
- Neklacid Orange 1 Synonym
- Orange I Synonym
- 1333 Orange Synonym
- Orange I Extra Conc. A Export Synonym
- Orange IM Synonym
- A.F. Orange No. 1 Synonym
- 4-p-Sulfophenylazo-1-naphthol monosodium salt Synonym
- Tertracid Orange I Synonym
- α-Naphthol Orange Synonym
- External D and C Orange Number 3 Synonym
- FD and C Orange No. 1 Synonym
- Orange 1 sodium salt Synonym
- Tropaeolin 1 Synonym
- Acid Orange 20 Synonym
- Naphthol Orange Synonym
- Tropaeolin OOO 1 Synonym
- Yellow 404 Synonym
- Japan Orange 402 Synonym
- Japan Orange No. 402 Synonym
- Japan Orange 1 Synonym
- FD and C Orange 1 Synonym
- Ext D & C Orange 3 Synonym
- Orange 402 Synonym
- Orange No. 402 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 351.34 g/mol | CAS Common Chemistry |
| 351.33900000000006 g/mol | RDKit | |
| 351.339 g/mol | RDKit | |
| 352.34 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acid_orange_20 | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(N=NC2=CC=C(O)C=3C=CC=CC23)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,19H,(H,20,21,22); | CAS Common Chemistry |
| InChI Key | InChIKey=CEQOUNIKCGZOPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | Orange I | CAS Common Chemistry |
| Acid orange 20 | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 99.32000000000001 Ų | RDKit |
| 99.32 Ų | RDKit | |
| LogP | 3.8267000000000024 | RDKit |
| 3.8267 | RDKit | |
| Molar Refractivity | 91.79940000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 351.041547144 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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
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MW = 351.34 g/mol. Edit any field — others recompute live.
