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4-Bromo-2-Ethylaniline
CAS: 45762-41-2 | C8H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
45762-41-2
Molecular Formula:
C8H10BrN
Molecular Mass:
200.08 g/mol
Names and Synonyms:
4-Bromo-2-Ethylaniline
Benzenamine, 4-bromo-2-ethyl-
Aniline, 4-bromo-2-ethyl-
4-Bromo-2-ethylbenzenamine
4-Bromo-2-ethylaniline
2-Ethyl-4-bromoaniline
Identifiers:
SMILES:
CCc1cc(Br)ccc1N
InChI:
InChI=1S/C8H10BrN/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2,10H2,1H3
Key Properties
Boiling Point
134-138 °C @ Press: 8 Torr
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 | 200.08 g/mol | CAS Common Chemistry |
| 200.079 g/mol | RDKit | |
| 198.99966142 g/mol | RDKit | |
| Boiling Point | 134-138 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(N)C(=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrN/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGOZNQPHTIGMQJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-ethylaniline | 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 | 2.5937 | RDKit |
| Molar Refractivity | 47.932400000000015 | RDKit |
