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4-Bromo-2,6-Dimethylbenzenamine
CAS: 24596-19-8 | C8H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24596-19-8
Molecular Formula:
C8H10BrN
Molecular Mass:
200.08 g/mol
Names and Synonyms:
4-Bromo-2,6-Dimethylbenzenamine
2,6-Dimethyl-4-bromoaniline
Benzenamine, 4-bromo-2,6-dimethyl-
2,6-Xylidine, 4-bromo-
4-Bromo-2,6-dimethylbenzenamine
4-Bromo-2,6-dimethylaniline
4-Bromo-2,6-xylidine
NSC 227944
4-Bromo-2,6-dimethylphenylamine
Identifiers:
SMILES:
Cc1cc(Br)cc(C)c1N
InChI:
InChI=1S/C8H10BrN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3
Key Properties
Boiling Point
120 °C @ Press: 0.22 Torr
CAS Common Chemistry
Melting Point
47 °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 | 200.08 g/mol | CAS Common Chemistry |
| 200.079 g/mol | RDKit | |
| 198.99966142 g/mol | RDKit | |
| Boiling Point | 120 °C @ Press: 0.22 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(C(N)=C(C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrN/c1-5-3-7(9)4-6(2)8(5)10/h3-4H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGLAYJCJLHNIGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 47 °C | CAS Common Chemistry |
| Name | 4-Bromo-2,6-dimethylbenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.6481399999999997 | RDKit |
| Molar Refractivity | 48.02840000000001 | RDKit |
