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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
Names and Synonyms:
Methyl Orange
Benzenesulfonic acid, 4-[2-[4-(dimethylamino)phenyl]diazenyl]-, sodium salt (1:1)
Orange III
Benzenesulfonic acid, p-[[p-(dimethylamino)phenyl]azo]-, sodium salt
Benzenesulfonic acid, 4-[[4-(dimethylamino)phenyl]azo]-, sodium salt
C.I. 13025
Eniamethyl Orange
Gold orange
Helianthine B
KCA Methyl Orange
Methyl Orange B
Sodium p-dimethylaminoazobenzenesulfonate
Tropaeolin D
C.I. Acid Orange 52
Methyl orange
Helianthine
Diazoben
Sodium 4′-(dimethylamino)azobenzene-4-sulfonate
Orange 3
Sodium 4-(dimethylamino)azobenzene-4′-sulfonate
4-Dimethylaminoazobenzene-4′-sulfonic acid sodium salt
Sodium 4-[4-(dimethylamino)phenylazo]benzenesulfonate
Sodium p-[[p-(dimethylamino)phenyl]azo]benzenesulfonate
Acid Orange 52
Albion Methyl Orange
Sodium 4-[(4-dimethylamino)phenyldiazenyl]benzenesulfonate
Identifiers:
SMILES:
CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)O)cc2)cc1.[Na]
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);
Key Properties
Melting Point
>300 °C
CAS Common Chemistry
Density
1.47 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 328.35 g/mol | CAS Common Chemistry |
| 328.349 g/mol | RDKit | |
| 328.07318162000007 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 86.95560000000005 | RDKit |
