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4-Bromo-3-Ethoxybenzenamine
CAS: 125756-95-8 | C8H10BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
125756-95-8
Molecular Formula:
C8H10BrNO
Molecular Mass:
216.08 g/mol
Names and Synonyms:
4-Bromo-3-Ethoxybenzenamine
Benzenamine, 4-bromo-3-ethoxy-
4-Bromo-3-ethoxybenzenamine
4-Bromo-3-ethoxyaniline
4-Bromo-3-ethoxyphenylamine
Identifiers:
SMILES:
CCOc1cc(N)ccc1Br
InChI:
InChI=1S/C8H10BrNO/c1-2-11-8-5-6(10)3-4-7(8)9/h3-5H,2,10H2,1H3
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 | 216.08 g/mol | CAS Common Chemistry |
| 216.07799999999997 g/mol | RDKit | |
| 214.99457604 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(N)C=C1OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrNO/c1-2-11-8-5-6(10)3-4-7(8)9/h3-5H,2,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QQAPQSYFPIYHGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-3-ethoxybenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.4300000000000006 | RDKit |
| Molar Refractivity | 49.72340000000001 | RDKit |
