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3-Bromobiphenyl
CAS: 2113-57-7 | C12H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2113-57-7
Molecular Formula:
C12H9Br
Molecular Mass:
233.11 g/mol
Names and Synonyms:
3-Bromobiphenyl
PBB 2
1,1′-Biphenyl, 3-bromo-
Biphenyl, 3-bromo-
3-Bromo-1,1′-biphenyl
3-Bromobiphenyl
m-Bromobiphenyl
3-Xenyl bromide
[1,1′-Biphenyl]-3-yl bromide
1-Bromo-3-phenylbenzene
NSC 407775
3-Biphenyl bromide
Identifiers:
SMILES:
Brc1cccc(-c2ccccc2)c1
InChI:
InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
Key Properties
Boiling Point
300 °C
CAS Common Chemistry
Melting Point
93-94 °C
CAS Common Chemistry
Density
1.41 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 | 1.41 g/cm³ | CAS Common Chemistry |
| 1.410 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=CC(=C1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Br/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=USYQKCQEVBFJRP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 93-94 °C | CAS Common Chemistry |
| Name | 3-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 |
