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Benzenecarboximidamide, 4-Methyl-, Hydrochloride (1:1)
CAS: 6326-27-8 | C8H11ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6326-27-8
Molecular Formula:
C8H11ClN2
Molecular Mass:
170.64 g/mol
Names and Synonyms:
Benzenecarboximidamide, 4-Methyl-, Hydrochloride (1:1)
Benzenecarboximidamide, 4-methyl-, hydrochloride (1:1)
p-Toluamidine, monohydrochloride
Benzenecarboximidamide, 4-methyl-, monohydrochloride
4-Toluamidine hydrochloride
4-Methylbenzamidine hydrochloride
p-Methylbenzamidine hydrochloride
Identifiers:
SMILES:
Cc1ccc(C(=N)N)cc1.Cl
InChI:
InChI=1S/C8H10N2.ClH/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H3,9,10);1H
Key Properties
Melting Point
210-213 °C @ Solvent: Ethanol
CAS Common Chemistry
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 | 170.64 g/mol | CAS Common Chemistry |
| 170.64300000000003 g/mol | RDKit | |
| 170.061076032 g/mol | RDKit | |
| Canonical SMILES | Cl.N=C(N)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10N2.ClH/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H3,9,10);1H | CAS Common Chemistry |
| InChI Key | InChIKey=MTDUPZAXNYELOU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-213 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Benzenecarboximidamide, 4-methyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.870000000000005 Ų | RDKit |
| LogP | 1.7008899999999998 | RDKit |
| Molar Refractivity | 49.443100000000015 | RDKit |
