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4-(1-Methylethoxy)Benzenamine
CAS: 7664-66-6 | C9H13NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7664-66-6
Molecular Formula:
C9H13NO
Molecular Mass:
151.21 g/mol
Names and Synonyms:
4-(1-Methylethoxy)Benzenamine
Benzenamine, 4-(1-methylethoxy)-
Aniline, p-isopropoxy-
4-(1-Methylethoxy)benzenamine
4-Isopropoxyaniline
p-Isopropoxyaniline
4-Isopropoxyphenylamine
4-[(1-Methylethyl)oxy]aniline
Identifiers:
SMILES:
CC(C)Oc1ccc(N)cc1
InChI:
InChI=1S/C9H13NO/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3
Key Properties
Boiling Point
136 °C @ Press: 19 Torr
CAS Common Chemistry
Melting Point
244 °C (decomp)
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 | 151.21 g/mol | CAS Common Chemistry |
| 151.209 g/mol | RDKit | |
| 151.099714036 g/mol | RDKit | |
| Boiling Point | 136 °C @ Press: 19 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C1=CC=C(N)C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO/c1-7(2)11-9-5-3-8(10)4-6-9/h3-7H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MLNFMFAMNBGAQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 244 °C (decomp) | CAS Common Chemistry |
| Name | 4-(1-Methylethoxy)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.056 | RDKit |
| Molar Refractivity | 46.61840000000002 | RDKit |
