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Molecule
N,N-Diethyl-P-Phenylenediamine Hydrochloride
CAS: 2198-58-5 · C10H17ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2198-58-5
- Molecular Formula
- C10H17ClN2
- Molecular Mass
- 200.71 g/mol
Identifiers
CAS Registry Number
2198-58-5
SMILES
CCN(CC)c1ccc(N)cc1.Cl
InChI Key
XTBFKMDOQMQYPP-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N2.ClH/c1-3-12(4-2)10-7-5-9(11)6-8-10;/h5-8H,3-4,11H2,1-2H3;1H
Names and Synonyms
- N,N-Diethyl-P-Phenylenediamine Hydrochloride Systematic Name
- 1,4-Benzenediamine, N1,N1-diethyl-, hydrochloride (1:1) Synonym
- p-Phenylenediamine, N,N-diethyl-, monohydrochloride Synonym
- 1,4-Benzenediamine, N,N-diethyl-, monohydrochloride Synonym
- N,N-Diethyl-p-phenylenediamine hydrochloride Synonym
- N,N-Diethyl-p-phenylenediamine monohydrochloride Synonym
- CD 1 Synonym
- CD 1 (amine) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.71 g/mol | CAS Common Chemistry |
| 200.713 g/mol | RDKit | |
| Canonical SMILES | Cl.NC1=CC=C(C=C1)N(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2.ClH/c1-3-12(4-2)10-7-5-9(11)6-8-10;/h5-8H,3-4,11H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=XTBFKMDOQMQYPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-223 °C | CAS Common Chemistry |
| Name | N,N-Diethyl-p-phenylenediamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 2.536800000000001 | RDKit |
| 2.5368 | RDKit | |
| Molar Refractivity | 61.66340000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 200.10802622399999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 200.71 g/mol. Edit any field — others recompute live.
