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2-Bromo-1,3-Dimethylbenzene
CAS: 576-22-7 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
576-22-7
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
2-Bromo-1,3-Dimethylbenzene
Benzene, 2-bromo-1,3-dimethyl-
m-Xylene, 2-bromo-
2-Bromo-1,3-dimethylbenzene
2,6-Dimethylbromobenzene
2-Bromo-m-xylene
1-Bromo-2,6-dimethylbenzene
2,6-Dimethylphenyl bromide
2,6-Dimethyl-1-bromobenzene
2,6-Xylyl bromide
1,3-Dimethyl-2-bromobenzene
Identifiers:
SMILES:
Cc1cccc(C)c1Br
InChI:
InChI=1S/C8H9Br/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
Key Properties
Boiling Point
203.5 °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 | 185.06 g/mol | CAS Common Chemistry |
| 185.064 g/mol | RDKit | |
| 183.988762388 g/mol | RDKit | |
| Boiling Point | 203.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C(=CC=CC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MYMYVYZLMUEVED-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-1,3-dimethylbenzene | 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 | 3.065940000000002 | RDKit |
| Molar Refractivity | 43.616000000000014 | RDKit |
