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5-Bromo-2-Methylbenzenamine
CAS: 39478-78-9 | C7H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39478-78-9
Molecular Formula:
C7H8BrN
Molecular Mass:
186.05 g/mol
Names and Synonyms:
5-Bromo-2-Methylbenzenamine
Benzenamine, 5-bromo-2-methyl-
5-Bromo-2-methylbenzenamine
2-Amino-4-bromotoluene
2-Methyl-5-bromoaniline
5-Bromo-2-methylaniline
3-Bromo-6-methylaniline
5-Bromo-2-methylphenylamine
Identifiers:
SMILES:
Cc1ccc(Br)cc1N
InChI:
InChI=1S/C7H8BrN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3
Key Properties
Boiling Point
139 °C @ Press: 17 Torr
CAS Common Chemistry
Melting Point
33 °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 | 186.05 g/mol | CAS Common Chemistry |
| 186.05200000000002 g/mol | RDKit | |
| 184.984011356 g/mol | RDKit | |
| Boiling Point | 139 °C @ Press: 17 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C(N)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BrN/c1-5-2-3-6(8)4-7(5)9/h2-4H,9H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RXQNKKRGJJRMKD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 33 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-methylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 2.33972 | RDKit |
| Molar Refractivity | 43.29140000000001 | RDKit |
