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Molecule
4-Bromo-2-Methoxybenzenamine
CAS: 59557-91-4 · C7H8BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 59557-91-4
- Molecular Formula
- C7H8BrNO
- Molecular Mass
- 202.05 g/mol
Identifiers
CAS Registry Number
59557-91-4
SMILES
COc1cc(Br)ccc1N
InChI Key
WRFYIYOXJWKONR-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BrNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
Names and Synonyms
- 4-Bromo-2-Methoxybenzenamine Synonym
- Benzenamine, 4-bromo-2-methoxy- Synonym
- o-Anisidine, 4-bromo- Synonym
- 4-Bromo-2-methoxybenzenamine Synonym
- 4-Bromo-o-anisidine Synonym
- 2-Amino-5-bromoanisole Synonym
- 4-Bromo-2-methoxyaniline Synonym
- 2-Methoxy-4-bromoaniline Synonym
- 4-Bromo-2-methoxyphenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.05 g/mol | CAS Common Chemistry |
| 202.051 g/mol | RDKit | |
| Canonical SMILES | BrC1=CC=C(N)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WRFYIYOXJWKONR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60-61 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-methoxybenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 2.0399 | RDKit |
| Molar Refractivity | 45.10640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 200.978925976 g/mol | RDKit |
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 = 202.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8BrNO.
