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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 Mass:
135.21 g/mol
Names and Synonyms:
2-Isopropylaniline
Benzenamine, 2-(1-methylethyl)-
Aniline, o-isopropyl-
2-(1-Methylethyl)benzenamine
2-Isopropylaniline
o-Isopropylaniline
o-Cumidine
2-Aminoisopropylbenzene
o-Aminoisopropylbenzene
1-Amino-2-isopropylbenzene
o-Aminocumene
2-(1-Methylethyl)aniline
(2-Isopropylphenyl)amine
2-Isopropylbenzenamine
[2-(1-Methylethyl)phenyl]amine
2-Propan-2-ylaniline
2-(Propan-2-yl)aniline
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
Key Properties
Boiling Point
221 °C
CAS Common Chemistry
Melting Point
277-279 °C
CAS Common Chemistry
Density
0.98 g/cm³
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 | 135.21 g/mol | CAS Common Chemistry |
| 135.20999999999995 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.976 g/cm3 @ Temp: 12 °C | CAS Common Chemistry | |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | NC=1C=CC=CC1C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-7(2)8-5-3-4-6-9(8)10/h3-7H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YKOLZVXSPGIIBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 277-279 °C | CAS Common Chemistry |
| Name | 2-Isopropylaniline | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.3922 | RDKit |
| Molar Refractivity | 44.943400000000025 | RDKit |
