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4-Bromo-2-Methoxybenzenamine
CAS: 59557-91-4 | C7H8BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
59557-91-4
Molecular Formula:
C7H8BrNO
Molecular Mass:
202.05 g/mol
Names and Synonyms:
4-Bromo-2-Methoxybenzenamine
Benzenamine, 4-bromo-2-methoxy-
o-Anisidine, 4-bromo-
4-Bromo-2-methoxybenzenamine
4-Bromo-o-anisidine
2-Amino-5-bromoanisole
4-Bromo-2-methoxyaniline
2-Methoxy-4-bromoaniline
4-Bromo-2-methoxyphenylamine
Identifiers:
SMILES:
COc1cc(Br)ccc1N
InChI:
InChI=1S/C7H8BrNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
Key Properties
Melting Point
60-61 °C
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 | 202.05 g/mol | CAS Common Chemistry |
| 202.051 g/mol | RDKit | |
| 200.978925976 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 | RDKit |
