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2-Isopropylaniline
CAS: 643-28-7 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
643-28-7
Molecular Formula:
C9H13N
Molecular Weight:
135.20999999999995 g/mol
Names and Synonyms:
2-Isopropylaniline
2-(Propan-2-yl)aniline
2-Propan-2-ylaniline
[2-(1-Methylethyl)phenyl]amine
2-Isopropylbenzenamine
(2-Isopropylphenyl)amine
2-(1-Methylethyl)aniline
o-Aminocumene
1-Amino-2-isopropylbenzene
o-Aminoisopropylbenzene
2-Aminoisopropylbenzene
o-Cumidine
o-Isopropylaniline
2-Isopropylaniline
2-(1-Methylethyl)benzenamine
Aniline, o-isopropyl-
Benzenamine, 2-(1-methylethyl)-
Identifiers:
SMILES:
CC(C)c1ccccc1N
InChI:
InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 135.21 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 221 °C None | Legacy Database |
| cas-canonical-smile | NC=1C=CC=CC1C(C)C None | Legacy Database |
| cas-density | 0.976 g/cm3 @ Temp: 12 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=YKOLZVXSPGIIBJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 277-279 °C None | Legacy Database |
| cas-name | 2-Isopropylaniline None | Legacy Database |
| LogP | 2.3922 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.20999999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.104799416 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 44.943400000000025 | RDKit |
