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Molecule
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
Identifiers
CAS Registry Number
29558-77-8
SMILES
Oc1ccc(-c2ccc(Br)cc2)cc1
InChI Key
ARUBXNBYMCVENE-UHFFFAOYSA-N
InChI
InChI=1S/C12H9BrO/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8,14H
Names and Synonyms
- 4-Bromo-4′-Hydroxybiphenyl Synonym
- 4-Hydroxy-4′-bromobiphenyl Synonym
- 4-(4-Bromophenyl)phenol Synonym
- [1,1′-Biphenyl]-4-ol, 4′-bromo- Synonym
- 4-Biphenylol, 4′-bromo- Synonym
- Phenol, p-(p-bromophenyl)- Synonym
- 4′-Bromo[1,1′-biphenyl]-4-ol Synonym
- 4′-Bromo-4-biphenylol Synonym
- 4-Bromo-4′-hydroxybiphenyl Synonym
- 4-(4′-Bromophenyl)phenol Synonym
- NSC 130468 Synonym
- NSC 17284 Synonym
- 4-(4-Hydroxyphenyl)bromobenzene Synonym
- 4′-Bromo-4-hydroxybiphenyl Synonym
- 4-Bromo-4′-hydroxy-1,1′-biphenyl Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 249.11 g/mol | CAS Common Chemistry |
| 249.107 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 |
| 3.8217 | RDKit | |
| Molar Refractivity | 61.242800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 247.983677008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 249.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9BrO.
