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Molecule
Benzenamine, 5-Chloro-2-Methyl-, Hydrochloride (1:1)
CAS: 6259-42-3 · C7H9Cl2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6259-42-3
- Molecular Formula
- C7H9Cl2N
- Molecular Mass
- 178.06 g/mol
Identifiers
CAS Registry Number
6259-42-3
SMILES
Cc1ccc(Cl)cc1N.Cl
InChI Key
BMZGSMUCRXYUGB-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClN.ClH/c1-5-2-3-6(8)4-7(5)9;/h2-4H,9H2,1H3;1H
Names and Synonyms
- Benzenamine, 5-Chloro-2-Methyl-, Hydrochloride (1:1) Synonym
- Benzenamine, 5-chloro-2-methyl-, hydrochloride (1:1) Synonym
- o-Toluidine, 5-chloro-, hydrochloride Synonym
- Benzenamine, 5-chloro-2-methyl-, hydrochloride Synonym
- Amarthol Fast Red KB Base Synonym
- Amarthol Fast Red KB Salt Synonym
- Azanil Red Salt KB Synonym
- Azobase CAT Synonym
- Azoene Fast Red KB Salt Synonym
- Daito Red Base KB Synonym
- Fast Red 4CT Synonym
- Fast Red Base D Synonym
- Fast Red Base KB Synonym
- Fast Red DA Salt Synonym
- Fast Red KB Synonym
- Fast Red 4CT Salt Synonym
- Fast Red Salt KB Synonym
- Fast Red Salt KBA Synonym
- Mitsui Red KB Base Synonym
- Naphthanil Red KB Base Synonym
- Naphthanil Red KBH Synonym
- Naphthanil Red KBO Base Synonym
- Naphtoelan Fast Red KB Base Synonym
- Naphtoelan Fast Red KB Salt Synonym
- Neutrosel Red DVA Synonym
- Red Base NKB Synonym
- Red KB Salt Synonym
- Sanyo Fast Red KB Base Synonym
- Scarlet Base Irga VI Synonym
- Scarlet Salt Irga VI Synonym
- Stabamine Red KB Synonym
- 5-Chloro-o-toluidine hydrochloride Synonym
- 5-Chloro-2-methylaniline hydrochloride Synonym
- 2-Amino-4-chlorotoluene hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.06 g/mol | CAS Common Chemistry |
| 178.062 g/mol | RDKit | |
| 178.056 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN.ClH/c1-5-2-3-6(8)4-7(5)9;/h2-4H,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BMZGSMUCRXYUGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 265-267 °C | CAS Common Chemistry |
| Name | Benzenamine, 5-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
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.
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MW = 178.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9Cl2N.
