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Benzenamine, 2-Chloro-5-Methoxy-, Hydrochloride (1:1)
CAS: 85006-21-9 | C7H9Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
85006-21-9
Molecular Formula:
C7H9Cl2NO
Molecular Mass:
194.06 g/mol
Names and Synonyms:
Benzenamine, 2-Chloro-5-Methoxy-, Hydrochloride (1:1)
Benzenamine, 2-chloro-5-methoxy-, hydrochloride (1:1)
Benzenamine, 2-chloro-5-methoxy-, hydrochloride
2-Chloro-5-methoxyaniline hydrochloride
6-Chloro-m-anisidine hydrochloride
6-Chloro-3-methoxyaniline hydrochloride
Identifiers:
SMILES:
COc1ccc(Cl)c(N)c1.Cl
InChI:
InChI=1S/C7H8ClNO.ClH/c1-10-5-2-3-6(8)7(9)4-5;/h2-4H,9H2,1H3;1H
Key Properties
Melting Point
203-205 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.06 g/mol | CAS Common Chemistry |
| 194.061 g/mol | RDKit | |
| 193.006119268 g/mol | RDKit | |
| Canonical SMILES | Cl.ClC1=CC=C(OC)C=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO.ClH/c1-10-5-2-3-6(8)7(9)4-5;/h2-4H,9H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=NQWBPXKJBZYGHZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203-205 °C (decomp) | CAS Common Chemistry |
| Name | Benzenamine, 2-chloro-5-methoxy-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.3526000000000002 | RDKit |
| Molar Refractivity | 49.664400000000015 | RDKit |
