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Molecule
Diethyl-P-Phenylenediamine Sulfate
CAS: 6283-63-2 · C10H18N2O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6283-63-2
- Molecular Formula
- C10H18N2O4S
- Molecular Mass
- 262.33 g/mol
Identifiers
CAS Registry Number
6283-63-2
SMILES
CCN(CC)c1ccc(N)cc1.O=S(=O)(O)O
InChI Key
AYLDJQABCMPYEN-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N2.H2O4S/c1-3-12(4-2)10-7-5-9(11)6-8-10;1-5(2,3)4/h5-8H,3-4,11H2,1-2H3;(H2,1,2,3,4)
Names and Synonyms
- Diethyl-P-Phenylenediamine Sulfate Synonym
- 1,4-Benzenediamine, N1,N1-diethyl-, sulfate (1:1) Synonym
- p-Phenylenediamine, N,N-diethyl-, sulfate (1:1) Synonym
- 1,4-Benzenediamine, N,N-diethyl-, sulfate (1:1) Synonym
- N,N-Diethyl-p-phenylenediamine sulfate Synonym
- Diethyl-p-phenylenediamine sulfate Synonym
- N,N-Diethyl-1,4-phenylenediamine sulfate Synonym
- NSC 7653 Synonym
- N,N-Diethylbenzene-1,4-diamine sulfate Synonym
- N,N′-Diethyl-1,4-phenylenediammonium sulfate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.33 g/mol | CAS Common Chemistry |
| 262.33099999999996 g/mol | RDKit | |
| 262.331 g/mol | RDKit | |
| 262.324 g/mol | chempirical lib | |
| Canonical SMILES | O=S(=O)(O)O.NC1=CC=C(C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2.H2O4S/c1-3-12(4-2)10-7-5-9(11)6-8-10;1-5(2,3)4/h5-8H,3-4,11H2,1-2H3;(H2,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=AYLDJQABCMPYEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 182-184 °C | CAS Common Chemistry |
| Name | Diethyl-p-phenylenediamine sulfate | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.86 Ų | RDKit |
| LogP | 1.4622000000000002 | RDKit |
| 1.4622 | RDKit | |
| Molar Refractivity | 68.59280000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 262.098728056 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 262.33 g/mol. Edit any field — others recompute live.
