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Molecule
5-Chloro-2-Methylaniline
CAS: 95-79-4 · C7H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-79-4
- Molecular Formula
- C7H8ClN
- Molecular Mass
- 141.60 g/mol
Identifiers
CAS Registry Number
95-79-4
SMILES
Cc1ccc(Cl)cc1N
InChI Key
WRZOMWDJOLIVQP-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3
Names and Synonyms
- 5-Chloro-2-Methylaniline Systematic Name
- Benzenamine, 5-chloro-2-methyl- Synonym
- o-Toluidine, 5-chloro- Synonym
- Fast Red KB Base Synonym
- 5-Chloro-2-methylbenzenamine Synonym
- Ansibase Red KB Synonym
- Pharmazoid Red KB Synonym
- Spectrolene Red KB Synonym
- 5-Chloro-o-toluidine Synonym
- 2-Methyl-5-chloroaniline Synonym
- 5-Chloro-2-methylaniline Synonym
- 3-Chloro-6-methylaniline Synonym
- 2-Amino-4-chlorotoluene Synonym
- Fast Red KBS salt Synonym
- Genazo Red KB soln Synonym
- Fast Red KB salt Supra Synonym
- Fast Red KB salt Synonym
- Acco Fast Red KB base Synonym
- Azoene Fast Red KB base Synonym
- Red KB base Synonym
- Fast Red KB amine Synonym
- Stable Red KB base Synonym
- Hiltonil Fast Red KB base Synonym
- Metrogen Red Former KB soln Synonym
- Naphthosol Fast Red KB base Synonym
- Fast Red KB-T Base Synonym
- 4-Chloro-2-aminotoluene Synonym
- 5-Chloro-2-toluidine Synonym
- NSC 7094 Synonym
- 5-Chloro-2-methylphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.60 g/mol | CAS Common Chemistry |
| 141.601 g/mol | RDKit | |
| 141.598 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRZOMWDJOLIVQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26 °C | CAS Common Chemistry |
| Name | 5-Chloro-2-methylaniline | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.23062 | RDKit |
| 2.2306 | RDKit | |
| Molar Refractivity | 40.60140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 141.034526936 g/mol | RDKit |
| Boiling Point | 237 °C @ 722 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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
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MW = 141.60 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClN.
