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2-Naphthylamine-4,8-Disulfonic Acid
CAS: 131-27-1 | C10H9NO6S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
131-27-1
Molecular Formula:
C10H9NO6S2
Molecular Mass:
303.32 g/mol
Names and Synonyms:
2-Naphthylamine-4,8-Disulfonic Acid
1,5-Naphthalenedisulfonic acid, 3-amino-
3-Amino-1,5-naphthalenedisulfonic acid
Acid IV
β-Naphthylamine-4,8-disulfonic acid
2-Naphthylamine-4,8-disulfonic acid
C acid
4,8-Disulfo-2-naphthylamine
7-Amino-1,5-naphthalenedisulfonic acid
2-Amino-4,8-naphthalenedisulfonic acid
NSC 7558
Cassella acid
3-Aminonaphthalene-1,5-disulphonic acid
Identifiers:
SMILES:
Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1
InChI:
InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
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 | 303.32 g/mol | CAS Common Chemistry |
| 303.31700000000006 g/mol | RDKit | |
| 302.987129008 g/mol | RDKit | |
| Canonical SMILES | O=S(=O)(O)C1=CC=CC=2C1=CC(N)=CC2S(=O)(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=MTJGVAJYTOXFJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Naphthylamine-4,8-disulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 134.76 Ų | RDKit |
| LogP | 0.9154 | RDKit |
| Molar Refractivity | 67.98960000000002 | RDKit |
