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3-Amino-2-Chloro-6-Methylphenol
CAS: 84540-50-1 | C7H8ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84540-50-1
Molecular Formula:
C7H8ClNO
Molecular Mass:
157.60 g/mol
Names and Synonyms:
3-Amino-2-Chloro-6-Methylphenol
Phenol, 3-amino-2-chloro-6-methyl-
3-Amino-2-chloro-6-methylphenol
2-Methyl-5-amino-6-chlorophenol
2-Chloro-3-amino-6-methylphenol
2-Chloro-6-methyl-3-aminophenol
6-Methyl-3-amino-2-chlorophenol
5-Amino-6-chloro-2-methylphenol
Identifiers:
SMILES:
Cc1ccc(N)c(Cl)c1O
InChI:
InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.60 g/mol | CAS Common Chemistry |
| 157.60000000000002 g/mol | RDKit | |
| 157.029441556 g/mol | RDKit | |
| Canonical SMILES | ClC=1C(N)=CC=C(C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8ClNO/c1-4-2-3-5(9)6(8)7(4)10/h2-3,10H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYRDGCCCBJITBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Amino-2-chloro-6-methylphenol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 46.25 Ų | RDKit |
| LogP | 1.93622 | RDKit |
| Molar Refractivity | 42.26620000000001 | RDKit |
