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Molecule
4-Bromo-O-Xylene
CAS: 583-71-1 · C8H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 583-71-1
- Molecular Formula
- C8H9Br
- Molecular Mass
- 185.06 g/mol
Identifiers
CAS Registry Number
583-71-1
SMILES
Cc1ccc(Br)cc1C
InChI Key
QOGHRLGTXVMRLM-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Br/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3
Names and Synonyms
- 4-Bromo-O-Xylene Systematic Name
- Benzene, 4-bromo-1,2-dimethyl- Synonym
- o-Xylene, 4-bromo- Synonym
- 4-Bromo-1,2-dimethylbenzene Synonym
- 1-Bromo-3,4-dimethylbenzene Synonym
- 3,4-Dimethylbromobenzene Synonym
- 4-Bromo-o-xylene Synonym
- 4-Bromo-1,2-xylene Synonym
- 3,4-Xylyl bromide Synonym
- 3,4-Dimethylphenyl bromide Synonym
- NSC 60147 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.06 g/mol | CAS Common Chemistry |
| 185.06400000000002 g/mol | RDKit | |
| 185.064 g/mol | RDKit | |
| Density | 1.36 g/cm³ | CAS Common Chemistry |
| 1.3640 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 214.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-6-3-4-8(9)5-7(6)2/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOGHRLGTXVMRLM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -0.2 °C | CAS Common Chemistry |
| Name | 4-Bromo-o-xylene | 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 | 3.065940000000001 | 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
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 185.06 g/mol; density = 1.360 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Br.
