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3,5-Dibromotoluene
CAS: 1611-92-3 | C7H6Br2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1611-92-3
Molecular Formula:
C7H6Br2
Molecular Weight:
249.93300000000002 g/mol
Names and Synonyms:
3,5-Dibromotoluene
NSC 87347
3,5-Dibromotoluene
Toluene, 3,5-dibromo-
Benzene, 1,3-dibromo-5-methyl-
5-Methyl-1,3-dibromobenzene
1,3-Dibromo-5-methylbenzene
Identifiers:
SMILES:
Cc1cc(Br)cc(Br)c1
InChI:
InChI=1S/C7H6Br2/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 249.93300000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 247.883624392 g/mol | RDKit |
| Heavy | Heavy Atom Count | 9 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 0.0 Ų | RDKit |
| Physical Properties | LogP | 3.5200200000000006 | RDKit |
| molecular_mass | 249.93 g/mol | Legacy Database | |
| cas-boiling-point | 98-100 °C @ Press: 8 Torr | Legacy Database | |
| cas-canonical-smile | BrC=1C=C(Br)C=C(C1)C | Legacy Database | |
| cas-inchi | InChI=1S/C7H6Br2/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=DPKKOVGCHDUSAI-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 201-202 °C | Legacy Database | |
| cas-name | 3,5-Dibromotoluene | Legacy Database | |
| Molar | Molar Refractivity | 46.579000000000015 | RDKit |
