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Molecule
1,4-Benzenediamine, N1,N1-Dimethyl-, Hydrochloride (1:1)
CAS: 2052-46-2 · C8H13ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2052-46-2
- Molecular Formula
- C8H13ClN2
- Molecular Mass
- 172.66 g/mol
Identifiers
CAS Registry Number
2052-46-2
SMILES
CN(C)c1ccc(N)cc1.Cl
InChI Key
KTWNIUBGGFBRKH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2.ClH/c1-10(2)8-5-3-7(9)4-6-8;/h3-6H,9H2,1-2H3;1H
Names and Synonyms
- 1,4-Benzenediamine, N1,N1-Dimethyl-, Hydrochloride (1:1) Synonym
- 1,4-Benzenediamine, N1,N1-dimethyl-, hydrochloride (1:1) Synonym
- p-Phenylenediamine, N,N-dimethyl-, monohydrochloride Synonym
- 1,4-Benzenediamine, N,N-dimethyl-, monohydrochloride Synonym
- p-Amino-N,N-dimethylaniline monohydrochloride Synonym
- N,N-Dimethyl-p-phenylenediamine monohydrochloride Synonym
- N,N-Dimethyl-1,4-benzenediamine hydrochloride Synonym
- N,N-Dimethyl-1,4-phenylenediamine monohydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.66 g/mol | CAS Common Chemistry |
| 172.659 g/mol | RDKit | |
| 172.656 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC1=CC=C(C=C1)N(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2.ClH/c1-10(2)8-5-3-7(9)4-6-8;/h3-6H,9H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=KTWNIUBGGFBRKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219 °C (decomp) | CAS Common Chemistry |
| Name | 1,4-Benzenediamine, N1,N1-dimethyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 1.7566000000000002 | RDKit |
| 1.7566 | RDKit | |
| Molar Refractivity | 52.42940000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 172.076726096 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 172.66 g/mol. Edit any field — others recompute live.
Related
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