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2,6-Dibromo-4-(1-Methylethyl)Benzenamine
CAS: 10546-65-3 | C9H11Br2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10546-65-3
Molecular Formula:
C9H11Br2N
Molecular Mass:
293.00 g/mol
Names and Synonyms:
2,6-Dibromo-4-(1-Methylethyl)Benzenamine
Benzenamine, 2,6-dibromo-4-(1-methylethyl)-
Cumidine, 2,6-dibromo-
2,6-Dibromo-4-(1-methylethyl)benzenamine
2,6-Dibromo-4-isopropylaniline
2,6-Dibromo-4-(1-methylethyl)aniline
2,6-Dibromo-4-propan-2-ylaniline
Identifiers:
SMILES:
CC(C)c1cc(Br)c(N)c(Br)c1
InChI:
InChI=1S/C9H11Br2N/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5H,12H2,1-2H3
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 | 293.00 g/mol | CAS Common Chemistry |
| 293.00199999999995 g/mol | RDKit | |
| 290.92582355200005 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=C(C=C(Br)C1N)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H11Br2N/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5H,12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJEBZUFROMNDEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,6-Dibromo-4-(1-methylethyl)benzenamine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.917200000000002 | RDKit |
| Molar Refractivity | 60.34340000000002 | RDKit |
