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Molecule
3,4-Dichlorobenzyl Bromide
CAS: 18880-04-1 · C7H5BrCl2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18880-04-1
- Molecular Formula
- C7H5BrCl2
- Molecular Mass
- 239.93 g/mol
Identifiers
CAS Registry Number
18880-04-1
SMILES
Clc1ccc(CBr)cc1Cl
InChI Key
XLWSBDFQAJXCQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrCl2/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2
Names and Synonyms
- 3,4-Dichlorobenzyl Bromide Systematic Name
- Benzene, 4-(bromomethyl)-1,2-dichloro- Synonym
- Toluene, α-bromo-3,4-dichloro- Synonym
- 4-(Bromomethyl)-1,2-dichlorobenzene Synonym
- 3,4-Dichlorobenzyl bromide Synonym
- 4-Bromomethyl-1,2-dichlorobenzene Synonym
- 1-Bromomethyl-3,4-dichlorobenzene Synonym
- 1,2-Dichloro-4-(bromomethyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.93 g/mol | CAS Common Chemistry |
| 239.927 g/mol | RDKit | |
| 239.921 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(C=C1Cl)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrCl2/c8-4-5-1-2-6(9)7(10)3-5/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=XLWSBDFQAJXCQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dichlorobenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.888300000000001 | RDKit |
| 3.8883 | RDKit | |
| 3.55 | chempirical lib | |
| Molar Refractivity | 49.09300000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 237.89516762 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 239.93 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrCl2.
