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Molecule
4-Bromo-2-Chloro-6-Methylbenzenamine
CAS: 30273-42-8 · C7H7BrClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 30273-42-8
- Molecular Formula
- C7H7BrClN
- Molecular Mass
- 220.50 g/mol
Identifiers
CAS Registry Number
30273-42-8
SMILES
Cc1cc(Br)cc(Cl)c1N
InChI Key
DIXGIKZIIZRFKE-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrClN/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,10H2,1H3
Names and Synonyms
- 4-Bromo-2-Chloro-6-Methylbenzenamine Synonym
- Benzenamine, 4-bromo-2-chloro-6-methyl- Synonym
- o-Toluidine, 4-bromo-6-chloro- Synonym
- 4-Bromo-2-chloro-6-methylbenzenamine Synonym
- 4-Bromo-2-chloro-6-methylphenylamine Synonym
- 4-Bromo-2-chloro-6-methylaniline Synonym
- 2-Amino-5-bromo-3-chlorotoluene Synonym
- 2-Methyl-4-bromo-6-chloroaniline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.50 g/mol | CAS Common Chemistry |
| 220.497 g/mol | RDKit | |
| 220.494 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Br)C=C(C1N)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrClN/c1-4-2-5(8)3-6(9)7(4)10/h2-3H,10H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DIXGIKZIIZRFKE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 60 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-chloro-6-methylbenzenamine | 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 | 2.9931200000000002 | RDKit |
| 2.9931 | RDKit | |
| Molar Refractivity | 48.30140000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 218.945039004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 220.50 g/mol. Edit any field — others recompute live.
