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2-Bromo-1,3,5-Trichlorobenzene
CAS: 19393-96-5 | C6H2BrCl3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19393-96-5
Molecular Formula:
C6H2BrCl3
Molecular Mass:
260.35 g/mol
Names and Synonyms:
2-Bromo-1,3,5-Trichlorobenzene
Benzene, 2-bromo-1,3,5-trichloro-
2-Bromo-1,3,5-trichlorobenzene
1-Bromo-2,4,6-trichlorobenzene
Bromo-2,4,6-trichlorobenzene
2,4,6-Trichlorobromobenzene
1,3,5-Trichloro-2-bromobenzene
Identifiers:
SMILES:
Clc1cc(Cl)c(Br)c(Cl)c1
InChI:
InChI=1S/C6H2BrCl3/c7-6-4(9)1-3(8)2-5(6)10/h1-2H
Key Properties
Melting Point
65 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.35 g/mol | CAS Common Chemistry |
| 260.34499999999997 g/mol | RDKit | |
| 257.840545204 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=C(Cl)C(Br)=C(Cl)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2BrCl3/c7-6-4(9)1-3(8)2-5(6)10/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=BAPPAFMEUDJAQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 65 °C | CAS Common Chemistry |
| Name | 2-Bromo-1,3,5-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 | 4.409300000000001 | RDKit |
| Molar Refractivity | 49.172000000000004 | RDKit |
