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Molecule
2-Bromo-4-Chlorobenzonitrile
CAS: 57381-49-4 · C7H3BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57381-49-4
- Molecular Formula
- C7H3BrClN
- Molecular Mass
- 216.47 g/mol
Identifiers
CAS Registry Number
57381-49-4
SMILES
N#Cc1ccc(Cl)cc1Br
InChI Key
PEAQTMSQUXACRN-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrClN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H
Names and Synonyms
- 2-Bromo-4-Chlorobenzonitrile Systematic Name
- Benzonitrile, 2-bromo-4-chloro- Synonym
- 2-Bromo-4-chlorobenzonitrile 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#CC1=CC=C(Cl)C=C1Br | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClN/c8-7-3-6(9)2-1-5(7)4-10/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PEAQTMSQUXACRN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-4-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 | 43.867000000000004 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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200 ppm
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| 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 = 216.47 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrClN.
