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5-Chloro-2,4-Dimethoxyaniline
CAS: 97-50-7 | C8H10ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
97-50-7
Molecular Formula:
C8H10ClNO2
Molecular Mass:
187.63 g/mol
Names and Synonyms:
5-Chloro-2,4-Dimethoxyaniline
Benzenamine, 5-chloro-2,4-dimethoxy-
Aniline, 5-chloro-2,4-dimethoxy-
5-Chloro-2,4-dimethoxybenzenamine
5-Chloro-2,4-dimethoxyaniline
5-Chloro-2,4-dimethoxyaminobenzene
ITR Amine
3-Chloro-4,6-dimethoxyaniline
NSC 50657
(3-Chloro-4,6-dimethoxyphenyl)amine
5-Chloro-2,4-dimethoxyphenylamine
Identifiers:
SMILES:
COc1cc(OC)c(Cl)cc1N
InChI:
InChI=1S/C8H10ClNO2/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,10H2,1-2H3
Key Properties
Melting Point
91 °C
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 | 187.63 g/mol | CAS Common Chemistry |
| 187.62599999999998 g/mol | RDKit | |
| 187.04000624 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(N)C(OC)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO2/c1-11-7-4-8(12-2)6(10)3-5(7)9/h3-4H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLCMNCWEUMBNIS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91 °C | CAS Common Chemistry |
| Name | 5-Chloro-2,4-dimethoxyaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.480000000000004 Ų | RDKit |
| LogP | 1.9393999999999998 | RDKit |
| Molar Refractivity | 48.96840000000001 | RDKit |
