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Molecule
2-Bromo-4-Chloroaniline
CAS: 873-38-1 · C6H5BrClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 873-38-1
- Molecular Formula
- C6H5BrClN
- Molecular Mass
- 206.47 g/mol
Identifiers
CAS Registry Number
873-38-1
SMILES
Nc1ccc(Cl)cc1Br
InChI Key
SYTBIFURTZACKR-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2
Names and Synonyms
- 2-Bromo-4-Chloroaniline Systematic Name
- Benzenamine, 2-bromo-4-chloro- Synonym
- Aniline, 2-bromo-4-chloro- Synonym
- 2-Bromo-4-chlorobenzenamine Synonym
- 2-Bromo-4-chloroaniline Synonym
- NSC 139478 Synonym
- 4-Chloro-2-bromoaniline Synonym
- 2-Bromo-4-chloro-phenylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.47 g/mol | CAS Common Chemistry |
| 206.467 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(N)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrClN/c7-5-3-4(8)1-2-6(5)9/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SYTBIFURTZACKR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65-67 °C | CAS Common Chemistry |
| Name | 2-Bromo-4-chloroaniline | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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40
20
0 ppm
| 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 = 206.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5BrClN.
