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Color Developing Agent 4
CAS: 25646-77-9 | C11H20N2O5S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25646-77-9
Molecular Formula:
C11H20N2O5S
Molecular Mass:
292.36 g/mol
Names and Synonyms:
Color Developing Agent 4
Ethanol, 2-[(4-amino-3-methylphenyl)ethylamino]-, sulfate (1:1) (salt)
Ethanol, 2-[(4-amino-3-methylphenyl)ethylamino]-, sulfate (1:1)
CD 4
Kodak CD 4
PPD 4
4-(N-Ethyl-N-2-hydroxyethyl)-2-methylphenylenediamine sulfate
(4-Ammonio-m-tolyl)ethyl(2-hydroxyethyl)ammonium sulfate
Identifiers:
SMILES:
CCN(CCO)c1ccc(N)c(C)c1.O=S(=O)(O)O
InChI:
InChI=1S/C11H18N2O.H2O4S/c1-3-13(6-7-14)10-4-5-11(12)9(2)8-10;1-5(2,3)4/h4-5,8,14H,3,6-7,12H2,1-2H3;(H2,1,2,3,4)
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 | 292.36 g/mol | CAS Common Chemistry |
| 292.35699999999997 g/mol | RDKit | |
| 292.10929274 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Color_Developing_Agent_4 | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)O.OCCN(C1=CC=C(N)C(=C1)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O.H2O4S/c1-3-13(6-7-14)10-4-5-11(12)9(2)8-10;1-5(2,3)4/h4-5,8,14H,3,6-7,12H2,1-2H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=GVEYRUKUJCHJSR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 2-[(4-amino-3-methylphenyl)ethylamino]-, sulfate (1:1) | CAS Common Chemistry |
| Color Developing Agent 4 | CAS Common Chemistry | |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 124.09 Ų | RDKit |
| LogP | 0.7430200000000002 | RDKit |
| Molar Refractivity | 74.74160000000005 | RDKit |
