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2-Methylbenzyl Bromide
CAS: 89-92-9 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-92-9
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
2-Methylbenzyl Bromide
Benzene, 1-(bromomethyl)-2-methyl-
o-Xylene, α-bromo-
1-(Bromomethyl)-2-methylbenzene
α-Bromo-o-xylene
2-Methylbenzyl bromide
2-Xylyl bromide
2-(Bromomethyl)toluene
o-Methylbenzyl bromide
o-Xylyl bromide
NSC 60145
o-(Bromomethyl)toluene
Identifiers:
SMILES:
Cc1ccccc1CBr
InChI:
InChI=1S/C8H9Br/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3
Key Properties
Boiling Point
216-217 °C @ Press: 742 Torr
CAS Common Chemistry
Melting Point
21 °C
CAS Common Chemistry
Density
1.38 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 | 1.38 g/cm³ | CAS Common Chemistry |
| 1.381 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 216-217 °C @ Press: 742 Torr | CAS Common Chemistry |
| Canonical SMILES | BrCC=1C=CC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-7-4-2-3-5-8(7)6-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WGVYCXYGPNNUQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 21 °C | CAS Common Chemistry |
| Name | 2-Methylbenzyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.889920000000002 | RDKit |
| Molar Refractivity | 43.81000000000002 | RDKit |
