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Molecule
Bromo-P-Xylene
CAS: 553-94-6 · C8H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 553-94-6
- Molecular Formula
- C8H9Br
- Molecular Mass
- 185.06 g/mol
Identifiers
CAS Registry Number
553-94-6
SMILES
Cc1ccc(C)c(Br)c1
InChI Key
QXISTPDUYKNPLU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
Names and Synonyms
- Bromo-P-Xylene Common Name
- Benzene, 2-bromo-1,4-dimethyl- Synonym
- p-Xylene, 2-bromo- Synonym
- 2-Bromo-1,4-dimethylbenzene Synonym
- 2-Bromo-p-xylene Synonym
- 2-Bromo-1,4-xylene Synonym
- 1-Bromo-2,5-dimethylbenzene Synonym
- 2,5-Dimethylbromobenzene Synonym
- 2,5-Dimethylphenyl bromide Synonym
- 2,5-Xylyl bromide Synonym
- Bromo-p-xylene Synonym
- NSC 8051 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 | 1.34 g/cm³ | CAS Common Chemistry |
| 1.339 g/cm3 @ 32 °C | CAS Common Chemistry | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC(=CC=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QXISTPDUYKNPLU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 9 °C | CAS Common Chemistry |
| Name | Bromo-p-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 | 43.616000000000014 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
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.
External Resources
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MW = 185.06 g/mol; density = 1.340 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9Br.
