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1-Bromo-2,3-Dimethylbenzene
CAS: 576-23-8 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
576-23-8
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
1-Bromo-2,3-Dimethylbenzene
Benzene, 1-bromo-2,3-dimethyl-
o-Xylene, 3-bromo-
1-Bromo-2,3-dimethylbenzene
2,3-Dimethylbromobenzene
3-Bromo-o-xylene
3-Bromo-1,2-xylene
3-Bromo-1,2-dimethylbenzene
NSC 76561
Identifiers:
SMILES:
Cc1cccc(Br)c1C
InChI:
InChI=1S/C8H9Br/c1-6-4-3-5-8(9)7(6)2/h3-5H,1-2H3
Key Properties
Boiling Point
214 °C
CAS Common Chemistry
Density
1.37 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 |
| 185.064 g/mol | RDKit | |
| 183.988762388 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.366 g/cm3 @ Temp: 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 |
| Molar Refractivity | 43.61600000000002 | RDKit |
