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1,4-Benzenediamine, N1,N1-Diethyl-, Ethanedioate (2:1)
CAS: 62637-92-7 | C12H18N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
62637-92-7
Molecular Formula:
C12H18N2O4
Molecular Mass:
254.29 g/mol
Names and Synonyms:
1,4-Benzenediamine, N1,N1-Diethyl-, Ethanedioate (2:1)
1,4-Benzenediamine, N1,N1-diethyl-, ethanedioate (2:1)
1,4-Benzenediamine, N,N-diethyl-, ethanedioate (2:1)
N,N-Diethyl-p-phenylenediamine oxalate
Identifiers:
SMILES:
CCN(CC)c1ccc(N)cc1.O=C(O)C(=O)O
InChI:
InChI=1S/C10H16N2.C2H2O4/c1-3-12(4-2)10-7-5-9(11)6-8-10;3-1(4)2(5)6/h5-8H,3-4,11H2,1-2H3;(H,3,4)(H,5,6)
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 | 254.29 g/mol | CAS Common Chemistry |
| 254.28599999999997 g/mol | RDKit | |
| 254.126657056 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)O.NC1=CC=C(C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2.C2H2O4/c1-3-12(4-2)10-7-5-9(11)6-8-10;3-1(4)2(5)6/h5-8H,3-4,11H2,1-2H3;(H,3,4)(H,5,6) | CAS Common Chemistry |
| InChI Key | InChIKey=GXSUUFAGHVDMCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, N1,N1-diethyl-, ethanedioate (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 1.2706 | RDKit |
| Molar Refractivity | 69.68700000000004 | RDKit |
