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Molecule
Methyl Orange
CAS: 547-58-0 · C14H15N3NaO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 547-58-0
- Molecular Formula
- C14H15N3NaO3S
- Molecular Mass
- 328.35 g/mol
Identifiers
CAS Registry Number
547-58-0
SMILES
CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1.[Na]
InChI Key
LOJHDGOZROMANL-UHFFFAOYSA-N
InChI
InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20);
Names and Synonyms
- Methyl Orange Common Name
- Benzenesulfonic acid, 4-[2-[4-(dimethylamino)phenyl]diazenyl]-, sodium salt (1:1) Synonym
- Orange III Synonym
- Benzenesulfonic acid, p-[[p-(dimethylamino)phenyl]azo]-, sodium salt Synonym
- Benzenesulfonic acid, 4-[[4-(dimethylamino)phenyl]azo]-, sodium salt Synonym
- C.I. 13025 Synonym
- Eniamethyl Orange Synonym
- Gold orange Synonym
- Helianthine B Synonym
- KCA Methyl Orange Synonym
- Methyl Orange B Synonym
- Sodium p-dimethylaminoazobenzenesulfonate Synonym
- Tropaeolin D Synonym
- C.I. Acid Orange 52 Synonym
- Methyl orange Synonym
- Helianthine Synonym
- Diazoben Synonym
- Sodium 4′-(dimethylamino)azobenzene-4-sulfonate Synonym
- Orange 3 Synonym
- Sodium 4-(dimethylamino)azobenzene-4′-sulfonate Synonym
- 4-Dimethylaminoazobenzene-4′-sulfonic acid sodium salt Synonym
- Sodium 4-[4-(dimethylamino)phenylazo]benzenesulfonate Synonym
- Sodium p-[[p-(dimethylamino)phenyl]azo]benzenesulfonate Synonym
- Acid Orange 52 Synonym
- Albion Methyl Orange Synonym
- Sodium 4-[(4-dimethylamino)phenyldiazenyl]benzenesulfonate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.35 g/mol | CAS Common Chemistry |
| 328.349 g/mol | RDKit | |
| 329.35 g/mol | chempirical lib | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.468 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_orange | CAS Common Chemistry |
| Canonical SMILES | [Na].O=S(=O)(O)C1=CC=C(N=NC2=CC=C(C=C2)N(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H15N3O3S.Na/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20;/h3-10H,1-2H3,(H,18,19,20); | CAS Common Chemistry |
| InChI Key | InChIKey=LOJHDGOZROMANL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Methyl orange | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 82.33 Ų | RDKit |
| LogP | 3.033900000000001 | RDKit |
| 3.0339 | RDKit | |
| Molar Refractivity | 86.95560000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 328.07318162000007 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 328.35 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
