Back to Search
Molecule
Benzenamine, 2,4-Dimethyl-, Hydrochloride (1:1)
CAS: 21436-96-4 · C8H12ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 21436-96-4
- Molecular Formula
- C8H12ClN
- Molecular Mass
- 157.64 g/mol
Identifiers
CAS Registry Number
21436-96-4
SMILES
Cc1ccc(N)c(C)c1.Cl
InChI Key
HFXISSJBRAPVLG-UHFFFAOYSA-N
InChI
InChI=1S/C8H11N.ClH/c1-6-3-4-8(9)7(2)5-6;/h3-5H,9H2,1-2H3;1H
Names and Synonyms
- Benzenamine, 2,4-Dimethyl-, Hydrochloride (1:1) Synonym
- Benzenamine, 2,4-dimethyl-, hydrochloride (1:1) Synonym
- 2,4-Xylidine, hydrochloride Synonym
- Benzenamine, 2,4-dimethyl-, hydrochloride Synonym
- 2,4-Dimethylaniline hydrochloride Synonym
- 2,4-Dimethylanilinium chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.64 g/mol | CAS Common Chemistry |
| 157.64400000000003 g/mol | RDKit | |
| 157.644 g/mol | RDKit | |
| 157.641 g/mol | chempirical lib | |
| Canonical SMILES | Cl.NC1=CC=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11N.ClH/c1-6-3-4-8(9)7(2)5-6;/h3-5H,9H2,1-2H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=HFXISSJBRAPVLG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 2,4-dimethyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.307440000000001 | RDKit |
| 2.3074 | RDKit | |
| 2.5 | chempirical lib | |
| Molar Refractivity | 47.57640000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 157.065827064 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 157.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12ClN.
