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Molecule
1-Bromo-2,3-Dimethylbenzene
CAS: 576-23-8 · C8H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 576-23-8
- Molecular Formula
- C8H9Br
- Molecular Mass
- 185.06 g/mol
Identifiers
CAS Registry Number
576-23-8
SMILES
Cc1cccc(Br)c1C
InChI Key
WLPXNBYWDDYJTN-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Br/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
Names and Synonyms
- 1-Bromo-2,3-Dimethylbenzene Systematic Name
- Benzene, 1-bromo-2,3-dimethyl- Synonym
- o-Xylene, 3-bromo- Synonym
- 1-Bromo-2,3-dimethylbenzene Synonym
- 2,3-Dimethylbromobenzene Synonym
- 3-Bromo-o-xylene Synonym
- 3-Bromo-1,2-xylene Synonym
- 3-Bromo-1,2-dimethylbenzene Synonym
- NSC 76561 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 | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.366 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 214 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLPXNBYWDDYJTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,3-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 | 43.61600000000002 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
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 185.06 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Br.
