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Molecule
2-Bromo-1,3-Dimethylbenzene
CAS: 576-22-7 · C8H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 576-22-7
- Molecular Formula
- C8H9Br
- Molecular Mass
- 185.06 g/mol
Identifiers
CAS Registry Number
576-22-7
SMILES
Cc1cccc(C)c1Br
InChI Key
MYMYVYZLMUEVED-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Br/c1-6-4-3-5-7(2)8(6)9/h3-5H,1-2H3
Names and Synonyms
- 2-Bromo-1,3-Dimethylbenzene Systematic Name
- Benzene, 2-bromo-1,3-dimethyl- Synonym
- m-Xylene, 2-bromo- Synonym
- 2-Bromo-1,3-dimethylbenzene Synonym
- 2,6-Dimethylbromobenzene Synonym
- 2-Bromo-m-xylene Synonym
- 1-Bromo-2,6-dimethylbenzene Synonym
- 2,6-Dimethylphenyl bromide Synonym
- 2,6-Dimethyl-1-bromobenzene Synonym
- 2,6-Xylyl bromide Synonym
- 1,3-Dimethyl-2-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.06 g/mol | CAS Common Chemistry |
| 185.064 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 |
| 3.0659 | RDKit | |
| 2.81 | chempirical lib | |
| Molar Refractivity | 43.616000000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 183.988762388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 185.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Br.
