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Molecule
4-Bromobenzyl Chloride
CAS: 589-17-3 · C7H6BrCl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 589-17-3
- Molecular Formula
- C7H6BrCl
- Molecular Mass
- 205.48 g/mol
Identifiers
CAS Registry Number
589-17-3
SMILES
ClCc1ccc(Br)cc1
InChI Key
BSIIGUGKOPPTPZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H6BrCl/c8-7-3-1-6(5-9)2-4-7/h1-4H,5H2
Names and Synonyms
- 4-Bromobenzyl Chloride Systematic Name
- Benzene, 1-bromo-4-(chloromethyl)- Synonym
- Toluene, p-bromo-α-chloro- Synonym
- 1-Bromo-4-(chloromethyl)benzene Synonym
- p-Bromobenzyl chloride Synonym
- p-Bromo-α-chlorotoluene Synonym
- α-Chloro-4-bromotoluene Synonym
- 4-Bromobenzyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.48 g/mol | CAS Common Chemistry |
| 205.48199999999997 g/mol | RDKit | |
| 205.482 g/mol | RDKit | |
| 205.479 g/mol | chempirical lib | |
| Boiling Point | 236 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrCl/c8-7-3-1-6(5-9)2-4-7/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BSIIGUGKOPPTPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 4-Bromobenzyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.1879000000000017 | RDKit |
| 3.1879 | RDKit | |
| 2.98 | chempirical lib | |
| Molar Refractivity | 43.69900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 203.934139972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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 = 205.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6BrCl.
