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4-Isopropylaniline
CAS: 99-88-7 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
99-88-7
Molecular Formula:
C9H13N
Molecular Mass:
135.21 g/mol
Names and Synonyms:
4-Isopropylaniline
Benzenamine, 4-(1-methylethyl)-
Cumidine
4-(1-Methylethyl)benzenamine
4-Aminocumene
4-Amino-1-isopropylbenzene
β-(4-Aminophenyl)propane
p-Cumidine
p-Isopropylaniline
4-Isopropylaniline
4-Aminoisopropylbenzene
1-Amino-4-isopropylbenzene
4-Isopropylphenylamine
4-(2-Propyl)aniline
4-Isopropylbenzenamine
NSC 7198
[4-(1-Methylethyl)phenyl]amine
4-(Propan-2-yl)aniline
p-Aminocumene
Identifiers:
SMILES:
CC(C)c1ccc(N)cc1
InChI:
InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
Key Properties
Boiling Point
225 °C
CAS Common Chemistry
Melting Point
163-164 °C @ Solvent: Ethyl acetate, Hexane
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 |
| 135.20999999999998 g/mol | RDKit | |
| 135.104799416 g/mol | RDKit | |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | NC1=CC=C(C=C1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LRTFPLFDLJYEKT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163-164 °C @ Solvent: Ethyl acetate, Hexane | CAS Common Chemistry |
| Name | 4-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 | 2.3922000000000008 | RDKit |
| Molar Refractivity | 44.943400000000025 | RDKit |
