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Molecule
4-Bromo-3-Chloroaniline
CAS: 21402-26-6 · C6H5BrClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21402-26-6
- Molecular Formula
- C6H5BrClN
- Molecular Mass
- 206.47 g/mol
Identifiers
CAS Registry Number
21402-26-6
SMILES
Nc1ccc(Br)c(Cl)c1
InChI Key
QLYHPNUFNZJXOQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrClN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
Names and Synonyms
- 4-Bromo-3-Chloroaniline Synonym
- Benzenamine, 4-bromo-3-chloro- Synonym
- Aniline, 4-bromo-3-chloro- Synonym
- 4-Bromo-3-chlorobenzenamine Synonym
- 3-Chloro-4-bromoaniline Synonym
- 4-Bromo-3-chloroaniline Synonym
- (4-Bromo-3-chlorophenyl)amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.47 g/mol | CAS Common Chemistry |
| 206.47000000000003 g/mol | RDKit | |
| 206.467 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC(N)=CC=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrClN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=QLYHPNUFNZJXOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 66-67 °C | CAS Common Chemistry |
| Name | 4-Bromo-3-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
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.
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.
