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Molecule
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
Identifiers
CAS Registry Number
25646-77-9
SMILES
CCN(CCO)c1ccc(N)c(C)c1.O=S(=O)(O)O
InChI Key
GVEYRUKUJCHJSR-UHFFFAOYSA-N
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)
Names and Synonyms
- Color Developing Agent 4 Synonym
- Ethanol, 2-[(4-amino-3-methylphenyl)ethylamino]-, sulfate (1:1) (salt) Synonym
- Ethanol, 2-[(4-amino-3-methylphenyl)ethylamino]-, sulfate (1:1) Synonym
- CD 4 Synonym
- Kodak CD 4 Synonym
- PPD 4 Synonym
- 4-(N-Ethyl-N-2-hydroxyethyl)-2-methylphenylenediamine sulfate Synonym
- (4-Ammonio-m-tolyl)ethyl(2-hydroxyethyl)ammonium sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 292.36 g/mol | CAS Common Chemistry |
| 292.35699999999997 g/mol | RDKit | |
| 292.357 g/mol | RDKit | |
| 292.35 g/mol | chempirical lib | |
| 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 |
| 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 |
| 0.743 | RDKit | |
| Molar Refractivity | 74.74160000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 292.10929274 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 |
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200 ppm
180
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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 = 292.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H20N2O5S.
