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4-Bromo-4′-Hydroxybiphenyl
CAS: 29558-77-8 | C12H9BrO
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
29558-77-8
Molecular Formula:
C12H9BrO
Molecular Mass:
249.11 g/mol
Names and Synonyms:
4-Bromo-4′-Hydroxybiphenyl
4-Hydroxy-4′-bromobiphenyl
4-(4-Bromophenyl)phenol
[1,1′-Biphenyl]-4-ol, 4′-bromo-
4-Biphenylol, 4′-bromo-
Phenol, p-(p-bromophenyl)-
4′-Bromo[1,1′-biphenyl]-4-ol
4′-Bromo-4-biphenylol
4-Bromo-4′-hydroxybiphenyl
4-(4′-Bromophenyl)phenol
NSC 130468
NSC 17284
4-(4-Hydroxyphenyl)bromobenzene
4′-Bromo-4-hydroxybiphenyl
4-Bromo-4′-hydroxy-1,1′-biphenyl
Identifiers:
SMILES:
Oc1ccc(-c2ccc(Br)cc2)cc1
InChI:
InChI=1S/C12H9BrO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
Key Properties
Melting Point
164-166 °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 | 249.11 g/mol | CAS Common Chemistry |
| 249.107 g/mol | RDKit | |
| 247.983677008 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC(=CC1)C2=CC=C(O)C=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9BrO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H | CAS Common Chemistry |
| InChI Key | InChIKey=ARUBXNBYMCVENE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | 4-Bromo-4′-hydroxybiphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.8217000000000017 | RDKit |
| Molar Refractivity | 61.242800000000024 | RDKit |
