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3-Methylbenzyl Bromide
CAS: 620-13-3 | C8H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
620-13-3
Molecular Formula:
C8H9Br
Molecular Mass:
185.06 g/mol
Names and Synonyms:
3-Methylbenzyl Bromide
Benzene, 1-(bromomethyl)-3-methyl-
m-Xylene, α-bromo-
1-(Bromomethyl)-3-methylbenzene
m-Xylyl bromide
m-Methylbenzyl bromide
3-Methylbenzyl bromide
α-Bromo-m-xylene
3-(Bromomethyl)toluene
NSC 60146
Identifiers:
SMILES:
Cc1cccc(CBr)c1
InChI:
InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3
Key Properties
Boiling Point
212.5 °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 |
| 185.06400000000002 g/mol | RDKit | |
| 183.988762388 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.3711 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 212.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC=1C=CC=C(C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Br/c1-7-3-2-4-8(5-7)6-9/h2-5H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FWLWTILKTABGKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 |
