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Molecule
1-Bromo-4-Chlorobenzene
CAS: 106-39-8 · C6H4BrCl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-39-8
- Molecular Formula
- C6H4BrCl
- Molecular Mass
- 191.46 g/mol
Identifiers
CAS Registry Number
106-39-8
SMILES
Clc1ccc(Br)cc1
InChI Key
NHDODQWIKUYWMW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H
Names and Synonyms
- 1-Bromo-4-Chlorobenzene Synonym
- Benzene, 1-bromo-4-chloro- Synonym
- 1-Bromo-4-chlorobenzene Synonym
- p-Chlorobromobenzene Synonym
- 4-Bromochlorobenzene Synonym
- p-Bromochlorobenzene Synonym
- p-Chlorophenyl bromide Synonym
- 1-Chloro-4-bromobenzene Synonym
- 4-Chlorophenyl bromide Synonym
- 4-Chlorobromobenzene Synonym
- 4-Chloro-1-bromobenzene Synonym
- p-Bromophenyl chloride Synonym
- 4-Bromo-1-chlorobenzene Synonym
- NSC 17587 Synonym
- 4-Bromophenyl chloride Synonym
- 4-Chlorobenzene bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.46 g/mol | CAS Common Chemistry |
| 191.45499999999998 g/mol | RDKit | |
| 191.455 g/mol | RDKit | |
| 191.452 g/mol | chempirical lib | |
| Density | 1.63 g/cm³ | CAS Common Chemistry |
| 1.6349 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 196 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(Br)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4BrCl/c7-5-1-3-6(8)4-2-5/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NHDODQWIKUYWMW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 68 °C | CAS Common Chemistry |
| Name | 1-Bromo-4-chlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.102500000000001 | RDKit |
| 3.1025 | RDKit | |
| Molar Refractivity | 39.15200000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.918489908 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 |
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200 ppm
180
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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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Quick conversion
MW = 191.46 g/mol; density = 1.630 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H4BrCl.
