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Molecule
2-Chloro-4-Methylaniline
CAS: 615-65-6 · C7H8ClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 615-65-6
- Molecular Formula
- C7H8ClN
- Molecular Mass
- 141.60 g/mol
Identifiers
CAS Registry Number
615-65-6
SMILES
Cc1ccc(N)c(Cl)c1
InChI Key
XGYLSRFSXKAYCR-UHFFFAOYSA-N
InChI
InChI=1S/C7H8ClN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3
Names and Synonyms
- 2-Chloro-4-Methylaniline Systematic Name
- Benzenamine, 2-chloro-4-methyl- Synonym
- p-Toluidine, 2-chloro- Synonym
- 2-Chloro-4-methylbenzenamine Synonym
- 2-Chloro-p-toluidine Synonym
- 2-Chloro-4-methylaniline Synonym
- 3-Chloro-4-aminotoluene Synonym
- 4-Methyl-2-chloroaniline Synonym
- 4-Amino-3-chlorotoluene Synonym
- 1-Amino-2-chloro-4-methylbenzene Synonym
- (2-Chloro-4-methylphenyl)amine Synonym
- NSC 60120 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.60 g/mol | CAS Common Chemistry |
| 141.60100000000003 g/mol | RDKit | |
| 141.601 g/mol | RDKit | |
| 141.598 g/mol | chempirical lib | |
| Density | 1.15 g/cm³ | CAS Common Chemistry |
| 1.151 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC1=CC(=CC=C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClN/c1-5-2-3-7(9)6(8)4-5/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XGYLSRFSXKAYCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 7 °C | CAS Common Chemistry |
| Name | 2-Chloro-4-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 | 219 °C @ 732 Torr | CAS Common Chemistry |
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.
External Resources
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MW = 141.60 g/mol; density = 1.150 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8ClN.
