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Molecule
2-Bromo-5-Chlorobenzenamine
CAS: 823-57-4 · C6H5BrClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 823-57-4
- Molecular Formula
- C6H5BrClN
- Molecular Mass
- 206.47 g/mol
Identifiers
CAS Registry Number
823-57-4
SMILES
Nc1cc(Cl)ccc1Br
InChI Key
NLEZSQHAFMZAGU-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrClN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2
Names and Synonyms
- 2-Bromo-5-Chlorobenzenamine Synonym
- Benzenamine, 2-bromo-5-chloro- Synonym
- Aniline, 2-bromo-5-chloro- Synonym
- 2-Bromo-5-chlorobenzenamine Synonym
- 2-Bromo-5-chloroaniline Synonym
- 2-Bromo-5-chloro-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.47 g/mol | CAS Common Chemistry |
| 206.46999999999997 g/mol | RDKit | |
| 206.467 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(Br)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrClN/c7-5-2-1-4(8)3-6(5)9/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NLEZSQHAFMZAGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 59 °C | CAS Common Chemistry |
| Name | 2-Bromo-5-chlorobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.6847000000000003 | RDKit |
| 2.6847 | RDKit | |
| Molar Refractivity | 43.564400000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.92938894 g/mol | RDKit |
| Boiling Point | 127-128 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 206.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrClN.
