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Molecule
1-Bromo-2,3,5-Trichlorobenzene
CAS: 81067-38-1 · C6H2BrCl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 81067-38-1
- Molecular Formula
- C6H2BrCl3
- Molecular Mass
- 260.35 g/mol
Identifiers
CAS Registry Number
81067-38-1
SMILES
Clc1cc(Cl)c(Cl)c(Br)c1
InChI Key
WOIGJFAVHOCDDW-UHFFFAOYSA-N
InChI
InChI=1S/C6H2BrCl3/c7-4-1-3(8)2-5(9)6(4)10/h1-2H
Names and Synonyms
- 1-Bromo-2,3,5-Trichlorobenzene Synonym
- Benzene, 1-bromo-2,3,5-trichloro- Synonym
- 1-Bromo-2,3,5-trichlorobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.35 g/mol | CAS Common Chemistry |
| 260.34499999999997 g/mol | RDKit | |
| 260.345 g/mol | RDKit | |
| 260.336 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Cl)C(Cl)=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrCl3/c7-4-1-3(8)2-5(9)6(4)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=WOIGJFAVHOCDDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,3,5-trichlorobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 4.4093 | RDKit |
| Molar Refractivity | 49.172000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 257.840545204 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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 = 260.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2BrCl3.
