Back to Search
1,3,5-Tribromobenzene
CAS: 626-39-1 | C6H3Br3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
626-39-1
Molecular Formula:
C6H3Br3
Molecular Mass:
314.80 g/mol
Names and Synonyms:
1,3,5-Tribromobenzene
Benzene, 1,3,5-tribromo-
1,3,5-Tribromobenzene
NSC 62439
Identifiers:
SMILES:
Brc1cc(Br)cc(Br)c1
InChI:
InChI=1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H
Key Properties
Boiling Point
271 °C
CAS Common Chemistry
Melting Point
122.8 °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 | 314.80 g/mol | CAS Common Chemistry |
| 314.802 g/mol | RDKit | |
| 311.778486396 g/mol | RDKit | |
| Boiling Point | 271 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=C(Br)C=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H3Br3/c7-4-1-5(8)3-6(9)2-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=YWDUZLFWHVQCHY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.8 °C | CAS Common Chemistry |
| Name | 1,3,5-Tribromobenzene | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.974100000000001 | RDKit |
| Molar Refractivity | 49.54200000000001 | RDKit |
