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2-Chloro-5-Methylaniline
CAS: 95-81-8 | C7H8ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-81-8
Molecular Formula:
C7H8ClN
Molecular Weight:
141.60100000000003 g/mol
Names and Synonyms:
2-Chloro-5-Methylaniline
Benzenamine, 2-chloro-5-methyl-
m-Toluidine, 6-chloro-
2-Chloro-5-methylbenzenamine
6-Chloro-m-toluidine
2-Chloro-5-methylaniline
3-Amino-4-chlorotoluene
Identifiers:
SMILES:
Cc1ccc(Cl)c(N)c1
InChI:
InChI=1S/C7H8ClN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.60100000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.034526936 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.23062 | RDKit |
| molecular_mass | 141.60 g/mol | Legacy Database |
| cas-boiling-point | 229 °C None | Legacy Database |
| cas-canonical-smile | ClC1=CC=C(C=C1N)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8ClN/c1-5-2-3-6(8)7(9)4-5/h2-4H,9H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HPSCXFOQUFPEPE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 29.5 °C None | Legacy Database |
| cas-name | 2-Chloro-5-methylaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.60140000000001 | RDKit |
