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3-Bromo-N-Methylbenzenamine
CAS: 66584-32-5 | C7H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
66584-32-5
Molecular Formula:
C7H8BrN
Molecular Mass:
186.05 g/mol
Names and Synonyms:
3-Bromo-N-Methylbenzenamine
Benzenamine, 3-bromo-N-methyl-
3-Bromo-N-methylbenzenamine
3-Bromo-N-methylaniline
N-(3-Bromophenyl)-N-methylamine
(3-Bromophenyl)methylamine
N-Methyl-3-bromoaniline
(3-Bromophenyl)-N-methylamine
Identifiers:
SMILES:
CNc1cccc(Br)c1
InChI:
InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
Key Properties
Boiling Point
253 °C (approx) @ Press: 760 Torr
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 | 186.05 g/mol | CAS Common Chemistry |
| 186.052 g/mol | RDKit | |
| 184.984011356 g/mol | RDKit | |
| Boiling Point | 253 °C (approx) @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(=C1)NC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HKOSFZXROYRVJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-N-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.03 Ų | RDKit |
| LogP | 2.4908 | RDKit |
| Molar Refractivity | 43.68870000000001 | RDKit |
