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Molecule
Bromadiolone
CAS: 28772-56-7 · C30H23BrO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28772-56-7
- Molecular Formula
- C30H23BrO4
- Molecular Mass
- 527.41 g/mol
Identifiers
CAS Registry Number
28772-56-7
SMILES
O=c1oc2ccccc2c(O)c1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1
InChI Key
OWNRRUFOJXFKCU-UHFFFAOYSA-N
InChI
InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2
Names and Synonyms
- Bromadiolone Common Name
- 2H-1-Benzopyran-2-one, 3-[3-(4′-bromo[1,1′-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy- Synonym
- Coumarin, 3-[α-[p-(p-bromophenyl)-β-hydroxyphenethyl]benzyl]-4-hydroxy- Synonym
- 3-[3-(4′-Bromo[1,1′-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy-2H-1-benzopyran-2-one Synonym
- Bromadiolone Synonym
- Maki Synonym
- Roban Synonym
- Hemus AB Synonym
- Ratonil Synonym
- 3-[3-(4′-Bromo[1,1′-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy-2H-1-benzopyran-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 527.41 g/mol | CAS Common Chemistry |
| 527.4140000000001 g/mol | RDKit | |
| 527.414 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromadiolone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(O)=C1C(C=3C=CC=CC3)CC(O)C4=CC=C(C=C4)C=5C=CC(Br)=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C30H23BrO4/c31-23-16-14-20(15-17-23)19-10-12-22(13-11-19)26(32)18-25(21-6-2-1-3-7-21)28-29(33)24-8-4-5-9-27(24)35-30(28)34/h1-17,25-26,32-33H,18H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OWNRRUFOJXFKCU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C | CAS Common Chemistry |
| Name | 2H-1-Benzopyran-2-one, 3-[3-(4′-bromo[1,1′-biphenyl]-4-yl)-3-hydroxy-1-phenylpropyl]-4-hydroxy- | CAS Common Chemistry |
| Bromadiolone | CAS Common Chemistry | |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 5 | RDKit |
| Topological Polar Surface Area | 70.67 Ų | RDKit |
| 66.76 Ų | chempirical lib | |
| LogP | 7.183700000000007 | RDKit |
| 7.1837 | RDKit | |
| Molar Refractivity | 141.58859999999981 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 526.077971316 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
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.
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MW = 527.41 g/mol. Edit any field — others recompute live.
