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2-Bromo-4,6-Dimethylbenzenamine
CAS: 41825-73-4 | C8H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
41825-73-4
Molecular Formula:
C8H10BrN
Molecular Mass:
200.08 g/mol
Names and Synonyms:
2-Bromo-4,6-Dimethylbenzenamine
Benzenamine, 2-bromo-4,6-dimethyl-
2,4-Xylidine, 6-bromo-
2-Bromo-4,6-dimethylbenzenamine
6-Bromo-2,4-xylidine
2-Bromo-4,6-dimethylaniline
NSC 159243
NSC 99447
Identifiers:
SMILES:
Cc1cc(C)c(N)c(Br)c1
InChI:
InChI=1S/C8H10BrN/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,10H2,1-2H3
Key Properties
Melting Point
49-50 °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 | |
| Canonical SMILES | BrC=1C=C(C=C(C1N)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H10BrN/c1-5-3-6(2)8(10)7(9)4-5/h3-4H,10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YOSJCQJJIHEUKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 49-50 °C | CAS Common Chemistry |
| Name | 2-Bromo-4,6-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 |
