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4-Chloro-2,5-Dimethoxyaniline
CAS: 6358-64-1 | C8H10ClNO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
6358-64-1
Molecular Formula:
C8H10ClNO2
Molecular Mass:
187.63 g/mol
Names and Synonyms:
4-Chloro-2,5-Dimethoxyaniline
Benzenamine, 4-chloro-2,5-dimethoxy-
Aniline, 4-chloro-2,5-dimethoxy-
4-Chloro-2,5-dimethoxybenzenamine
4-Chloro-2,5-dimethoxyaniline
1-Amino-4-chloro-2,5-dimethoxybenzene
NSC 60154
2,5-Dimethoxy-4-chloroaniline
(4-Chloro-2,5-dimethoxyphenyl)amine
Identifiers:
SMILES:
COc1cc(Cl)c(OC)cc1N
InChI:
InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3
Key Properties
Melting Point
118-119 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 187.63 g/mol | CAS Common Chemistry |
| 187.626 g/mol | RDKit | |
| 187.04000624 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(OC)C(N)=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO2/c1-11-7-4-6(10)8(12-2)3-5(7)9/h3-4H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGUFQYGSBVXPMC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-119 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Chloro-2,5-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 | 48.96840000000002 | RDKit |
