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Bromo-P-Xylene
CAS: 553-94-6 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
553-94-6
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
Bromo-P-Xylene
Benzene, 2-bromo-1,4-dimethyl-
p-Xylene, 2-bromo-
2-Bromo-1,4-dimethylbenzene
2-Bromo-p-xylene
2-Bromo-1,4-xylene
1-Bromo-2,5-dimethylbenzene
2,5-Dimethylbromobenzene
2,5-Dimethylphenyl bromide
2,5-Xylyl bromide
Bromo-p-xylene
NSC 8051
Identifiers:
SMILES:
Cc1ccc(C)c(Br)c1
InChI:
InChI=1S/C8H9Br/c1-6-3-4-7(2)8(9)5-6/h3-5H,1-2H3
Key Properties
Boiling Point
199 °C
CAS Common Chemistry
Melting Point
9 °C
CAS Common Chemistry
Density
1.34 g/cm³
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 |
| 185.06400000000002 g/mol | RDKit | |
| 183.988762388 g/mol | RDKit | |
| Density | 1.34 g/cm³ | CAS Common Chemistry |
| 1.339 g/cm3 @ Temp: 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 |
| Molar Refractivity | 43.616000000000014 | RDKit |
