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Bromobenzene
CAS: 108-86-1 | C6H5Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
108-86-1
Molecular Formula:
C6H5Br
Molecular Mass:
157.01 g/mol
Names and Synonyms:
Bromobenzene
Benzene, bromo-
Bromobenzene
Monobromobenzene
Phenyl bromide
NSC 6529
1-Bromobenzene
Bromobenzol
Identifiers:
SMILES:
Brc1ccccc1
InChI:
InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H
Key Properties
Boiling Point
156.2 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-30.7 °C
CAS Common Chemistry
Density
1.50 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 | 157.01 g/mol | CAS Common Chemistry |
| 155.95746226 g/mol | RDKit | |
| Density | 1.50 g/cm³ | CAS Common Chemistry |
| 1.5 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromobenzene | CAS Common Chemistry |
| Boiling Point | 156.2 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=QARVLSVVCXYDNA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -30.7 °C | CAS Common Chemistry |
| Name | Bromobenzene | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.4491000000000005 | RDKit |
| Molar Refractivity | 34.142 | RDKit |
