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4-Bromobiphenyl
CAS: 92-66-0 | C12H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
92-66-0
Molecular Formula:
C12H9Br
Molecular Mass:
233.11 g/mol
Names and Synonyms:
4-Bromobiphenyl
1,1′-Biphenyl, 4-bromo-
Biphenyl, 4-bromo-
4-Bromo-1,1′-biphenyl
p-Phenylbromobenzene
p-Bromobiphenyl
4-Biphenylyl bromide
4-Bromodiphenyl
p-Bromodiphenyl
p-Biphenylyl bromide
(4-Bromophenyl)benzene
p-Phenylphenyl bromide
1-Bromo-4-phenylbenzene
4-Bromobiphenyl
NSC 406933
4′-Bromobiphenyl
4-Biphenyl bromide
PBB 3
4-Phenylbromobenzene
p-Bromophenylbenzene
Identifiers:
SMILES:
Brc1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
Key Properties
Boiling Point
310 °C
CAS Common Chemistry
Melting Point
91.5 °C
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 | |
| Boiling Point | 310 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Br/c13-12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=PKJBWOWQJHHAHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 91.5 °C | CAS Common Chemistry |
| Name | 4-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 | 4.116100000000003 | RDKit |
| Molar Refractivity | 59.578000000000024 | RDKit |
