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4-Chloro-2-Methoxy-5-Methylaniline
CAS: 6376-14-3 | C8H10ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6376-14-3
Molecular Formula:
C8H10ClNO
Molecular Mass:
171.63 g/mol
Names and Synonyms:
4-Chloro-2-Methoxy-5-Methylaniline
Benzenamine, 4-chloro-2-methoxy-5-methyl-
o-Anisidine, 4-chloro-5-methyl-
4-Chloro-2-methoxy-5-methylbenzenamine
4-Chloro-2-methoxy-5-methylaniline
2-Methoxy-4-chloro-5-methylaniline
(4-Chloro-2-methoxy-5-methylphenyl)amine
Identifiers:
SMILES:
COc1cc(Cl)c(C)cc1N
InChI:
InChI=1S/C8H10ClNO/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,10H2,1-2H3
Key Properties
Melting Point
106 °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 | 171.63 g/mol | CAS Common Chemistry |
| 171.62699999999998 g/mol | RDKit | |
| 171.04509162 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(OC)C(N)=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10ClNO/c1-5-3-7(10)8(11-2)4-6(5)9/h3-4H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XBAPOWUMJRIKAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | 4-Chloro-2-methoxy-5-methylaniline | 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 | 2.23922 | RDKit |
| Molar Refractivity | 47.15340000000001 | RDKit |
