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1-Bromo-2,4-Dimethylbenzene
CAS: 583-70-0 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
583-70-0
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
1-Bromo-2,4-Dimethylbenzene
Benzene, 1-bromo-2,4-dimethyl-
m-Xylene, 4-bromo-
1-Bromo-2,4-dimethylbenzene
1,3-Dimethyl-4-bromobenzene
2,4-Dimethylbromobenzene
4-Bromo-m-xylene
1-Bromo-2,4-xylene
2,4-Dimethylphenyl bromide
4-Bromo-1,3-dimethylbenzene
4-Bromo-1,3-xylene
2-Bromo-5-methyltoluene
NSC 64734
2,4-Dimethyl-1-bromobenzene
Identifiers:
SMILES:
Cc1ccc(Br)c(C)c1
InChI:
InChI=1S/C8H9Br/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3
Key Properties
Boiling Point
205 °C
CAS Common Chemistry
Melting Point
-17 °C
CAS Common Chemistry
Density
1.36 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 | 1.36 g/cm³ | CAS Common Chemistry |
| 1.361 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 205 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-6-3-4-8(9)7(2)5-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YSFLQVNTBBUKEA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -17 °C | CAS Common Chemistry |
| Name | 1-Bromo-2,4-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 | 3.065940000000001 | RDKit |
| Molar Refractivity | 43.61600000000002 | RDKit |
