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Molecule
3-Bromo-5-Chlorobenzonitrile
CAS: 304854-55-5 · C7H3BrClN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 304854-55-5
- Molecular Formula
- C7H3BrClN
- Molecular Mass
- 216.47 g/mol
Identifiers
CAS Registry Number
304854-55-5
SMILES
N#Cc1cc(Cl)cc(Br)c1
InChI Key
DRKWKPSNVQVDKZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
Names and Synonyms
- 3-Bromo-5-Chlorobenzonitrile Synonym
- Benzonitrile, 3-bromo-5-chloro- Synonym
- 3-Bromo-5-chlorobenzonitrile Synonym
- 3-Cyano-5-chlorobromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.47 g/mol | CAS Common Chemistry |
| 216.46499999999997 g/mol | RDKit | |
| 216.465 g/mol | RDKit | |
| 216.462 g/mol | chempirical lib | |
| Canonical SMILES | N#CC=1C=C(Cl)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClN/c8-6-1-5(4-10)2-7(9)3-6/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=DRKWKPSNVQVDKZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-5-chlorobenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.9741800000000005 | RDKit |
| 2.9742 | RDKit | |
| Molar Refractivity | 43.86700000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 214.913738876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 216.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrClN.
