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2,4-Dichloro-5-(1-Methylethoxy)Benzenamine
CAS: 41200-96-8 | C9H11Cl2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41200-96-8
Molecular Formula:
C9H11Cl2NO
Molecular Mass:
220.10 g/mol
Names and Synonyms:
2,4-Dichloro-5-(1-Methylethoxy)Benzenamine
Benzenamine, 2,4-dichloro-5-(1-methylethoxy)-
2,4-Dichloro-5-(1-methylethoxy)benzenamine
2,4-Dichloro-5-isopropoxyaniline
2,4-Dichloro-5-isopropoxyphenylamine
2,4-Dichloro-5-(propan-2-yloxy)aniline
2,4-Dichloro-5-propan-2-yloxyaniline
Identifiers:
SMILES:
CC(C)Oc1cc(N)c(Cl)cc1Cl
InChI:
InChI=1S/C9H11Cl2NO/c1-5(2)13-9-4-8(12)6(10)3-7(9)11/h3-5H,12H2,1-2H3
Key Properties
Boiling Point
102 °C @ Press: 0.1 Torr
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 | 220.10 g/mol | CAS Common Chemistry |
| 220.099 g/mol | RDKit | |
| 219.021769332 g/mol | RDKit | |
| Boiling Point | 102 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=C(Cl)C(N)=CC1OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Cl2NO/c1-5(2)13-9-4-8(12)6(10)3-7(9)11/h3-5H,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWRWIICNMOKBIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-(1-methylethoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 3.362800000000002 | RDKit |
| Molar Refractivity | 56.63840000000002 | RDKit |
