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Molecule
Benzenecarboximidamide, 4-Methyl-, Hydrochloride (1:1)
CAS: 6326-27-8 · C8H11ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6326-27-8
- Molecular Formula
- C8H11ClN2
- Molecular Mass
- 170.64 g/mol
Identifiers
CAS Registry Number
6326-27-8
SMILES
Cc1ccc(C(=N)N)cc1.Cl
InChI Key
MTDUPZAXNYELOU-UHFFFAOYSA-N
InChI
InChI=1S/C8H10N2.ClH/c1-6-2-4-7(5-3-6)8(9)10;/h2-5H,1H3,(H3,9,10);1H
Names and Synonyms
- Benzenecarboximidamide, 4-Methyl-, Hydrochloride (1:1) Systematic Name
- Benzenecarboximidamide, 4-methyl-, hydrochloride (1:1) Synonym
- p-Toluamidine, monohydrochloride Synonym
- Benzenecarboximidamide, 4-methyl-, monohydrochloride Synonym
- 4-Toluamidine hydrochloride Synonym
- 4-Methylbenzamidine hydrochloride Synonym
- p-Methylbenzamidine hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.64 g/mol | CAS Common Chemistry |
| 170.64300000000003 g/mol | RDKit | |
| 170.643 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 |
| 49.87 Ų | RDKit | |
| LogP | 1.7008899999999998 | RDKit |
| 1.7009 | RDKit | |
| 1.85 | chempirical lib | |
| Molar Refractivity | 49.443100000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 170.061076032 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 170.64 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11ClN2.
