Back to Search
2-Bromobiphenyl
CAS: 2052-07-5 | C12H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2052-07-5
Molecular Formula:
C12H9Br
Molecular Mass:
233.11 g/mol
Names and Synonyms:
2-Bromobiphenyl
1,1′-Biphenyl, 2-bromo-
Biphenyl, 2-bromo-
2-Bromo-1,1′-biphenyl
2-Bromobiphenyl
o-Bromobiphenyl
PBB 1
2-Phenylbromobenzene
1-Bromo-2-phenylbenzene
2-Biphenylyl bromide
NSC 67353
m-Biphenyl bromide
2-Biphenyl bromide
o-Biphenyl bromide
Identifiers:
SMILES:
Brc1ccccc1-c1ccccc1
InChI:
InChI=1S/C12H9Br/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H
Key Properties
Boiling Point
297 °C
CAS Common Chemistry
Melting Point
1.5 °C
CAS Common Chemistry
Density
1.22 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 | 233.11 g/mol | CAS Common Chemistry |
| 233.108 g/mol | RDKit | |
| 231.988762388 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2175 g/cm3 @ Temp: 26 °C | CAS Common Chemistry | |
| Boiling Point | 297 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Br/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=KTADSLDAUJLZGL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1.5 °C | CAS Common Chemistry |
| Name | 2-Bromobiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.116100000000002 | RDKit |
| Molar Refractivity | 59.578000000000024 | RDKit |
