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2,4,5-Trimethylaniline
CAS: 137-17-7 | C9H13N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
137-17-7
Molecular Formula:
C9H13N
Molecular Weight:
135.21 g/mol
Names and Synonyms:
2,4,5-Trimethylaniline
NSC 5297
NSC 37004
2,4,5-Trimethylphenylamine
ψ-Cumidine
Pseudocumidine
2,4,5-Trimethylaniline
2,4,5-Trimethylbenzenamine
Aniline, 2,4,5-trimethyl-
Benzenamine, 2,4,5-trimethyl-
Identifiers:
SMILES:
Cc1cc(C)c(N)cc1C
InChI:
InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.21 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 | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.02 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.1940600000000003 | RDKit |
| molecular_mass | 135.21 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 234.5 °C None | Legacy Database |
| cas-canonical-smile | NC=1C=C(C(=CC1C)C)C None | Legacy Database |
| cas-density | 0.957 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C9H13N/c1-6-4-8(3)9(10)5-7(6)2/h4-5H,10H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BMIPMKQAAJKBKP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 68 °C None | Legacy Database |
| cas-name | 2,4,5-Trimethylaniline None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 45.06540000000002 | RDKit |
