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Molecule
4-Bromo-3-Ethoxybenzenamine
CAS: 125756-95-8 · C8H10BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 125756-95-8
- Molecular Formula
- C8H10BrNO
- Molecular Mass
- 216.08 g/mol
Identifiers
CAS Registry Number
125756-95-8
SMILES
CCOc1cc(N)ccc1Br
InChI Key
QQAPQSYFPIYHGU-UHFFFAOYSA-N
InChI
InChI=1S/C8H10BrNO/c1-2-11-8-5-6(10)3-4-7(8)9/h3-5H,2,10H2,1H3
Names and Synonyms
- 4-Bromo-3-Ethoxybenzenamine Systematic Name
- Benzenamine, 4-bromo-3-ethoxy- Synonym
- 4-Bromo-3-ethoxybenzenamine Synonym
- 4-Bromo-3-ethoxyaniline Synonym
- 4-Bromo-3-ethoxyphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.08 g/mol | CAS Common Chemistry |
| 216.07799999999997 g/mol | RDKit | |
| 216.078 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 |
| 2.43 | RDKit | |
| Molar Refractivity | 49.72340000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 214.99457604 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 216.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H10BrNO.
