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Molecule
Benzenamine, 4-Chloro-2-Methyl-, Hydrochloride (1:1)
CAS: 3165-93-3 · C7H9Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3165-93-3
- Molecular Formula
- C7H9Cl2N
- Molecular Mass
- 178.06 g/mol
Identifiers
CAS Registry Number
3165-93-3
SMILES
Cc1cc(Cl)ccc1N.Cl
InChI Key
VKYZDCTWJGBFDW-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClN.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4H,9H2,1H3;1H
Names and Synonyms
- Benzenamine, 4-Chloro-2-Methyl-, Hydrochloride (1:1) Systematic Name
- Benzenamine, 4-chloro-2-methyl-, hydrochloride (1:1) Synonym
- o-Toluidine, 4-chloro-, hydrochloride Synonym
- Benzenamine, 4-chloro-2-methyl-, hydrochloride Synonym
- C.I. 37085 Synonym
- Azogene Fast Red TR Synonym
- Devol Red K Synonym
- Devol Red TR Synonym
- Neutrosel Red TRVA Synonym
- 4-Chloro-2-methylaniline hydrochloride Synonym
- 4-Chloro-o-toluidine hydrochloride Synonym
- 4-Chloro-2-methylbenzenamine hydrochloride Synonym
- p-Chloro-o-toluidine hydrochloride Synonym
- 2-Methyl-4-chloroaniline hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.06 g/mol | CAS Common Chemistry |
| 178.06199999999998 g/mol | RDKit | |
| 178.062 g/mol | RDKit | |
| 178.056 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(N)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN.ClH/c1-5-4-6(8)2-3-7(5)9;/h2-4H,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=VKYZDCTWJGBFDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenamine, 4-chloro-2-methyl-, 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 | 2.6524200000000007 | RDKit |
| 2.6524 | RDKit | |
| 2.68 | chempirical lib | |
| Molar Refractivity | 47.84940000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 177.011204648 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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 = 178.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9Cl2N.
