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Molecule
2,6-Dibromo-4-(1-Methylethyl)Benzenamine
CAS: 10546-65-3 · C9H11Br2N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10546-65-3
- Molecular Formula
- C9H11Br2N
- Molecular Mass
- 293.00 g/mol
Identifiers
CAS Registry Number
10546-65-3
SMILES
CC(C)c1cc(Br)c(N)c(Br)c1
InChI Key
CJEBZUFROMNDEK-UHFFFAOYSA-N
InChI
InChI=1S/C9H11Br2N/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5H,12H2,1-2H3
Names and Synonyms
- 2,6-Dibromo-4-(1-Methylethyl)Benzenamine Synonym
- Benzenamine, 2,6-dibromo-4-(1-methylethyl)- Synonym
- Cumidine, 2,6-dibromo- Synonym
- 2,6-Dibromo-4-(1-methylethyl)benzenamine Synonym
- 2,6-Dibromo-4-isopropylaniline Synonym
- 2,6-Dibromo-4-(1-methylethyl)aniline Synonym
- 2,6-Dibromo-4-propan-2-ylaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.00 g/mol | CAS Common Chemistry |
| 293.00199999999995 g/mol | RDKit | |
| 293.002 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 |
| 3.9172 | RDKit | |
| 3.6 | chempirical lib | |
| Molar Refractivity | 60.34340000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 290.92582355200005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 293.00 g/mol. Edit any field — others recompute live.
