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Molecule
4-Bromo-2-Ethylaniline
CAS: 45762-41-2 · C8H10BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 45762-41-2
- Molecular Formula
- C8H10BrN
- Molecular Mass
- 200.08 g/mol
Identifiers
CAS Registry Number
45762-41-2
SMILES
CCc1cc(Br)ccc1N
InChI Key
LGOZNQPHTIGMQJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BrN/c1-2-6-5-7(9)3-4-8(6)10/h3-5H,2,10H2,1H3
Names and Synonyms
- 4-Bromo-2-Ethylaniline Systematic Name
- Benzenamine, 4-bromo-2-ethyl- Synonym
- Aniline, 4-bromo-2-ethyl- Synonym
- 4-Bromo-2-ethylbenzenamine Synonym
- 4-Bromo-2-ethylaniline Synonym
- 2-Ethyl-4-bromoaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.08 g/mol | CAS Common Chemistry |
| 200.079 g/mol | RDKit | |
| 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 |
| 2.45 | chempirical lib | |
| Molar Refractivity | 47.932400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 198.99966142 g/mol | RDKit |
| Boiling Point | 134-138 °C @ 8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10BrN.
