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Molecule
Bromoxynil
CAS: 1689-84-5 · C7H3Br2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1689-84-5
- Molecular Formula
- C7H3Br2NO
- Molecular Mass
- 276.91 g/mol
Identifiers
CAS Registry Number
1689-84-5
SMILES
N#Cc1cc(Br)c(O)c(Br)c1
InChI Key
UPMXNNIRAGDFEH-UHFFFAOYSA-N
InChI
InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
Names and Synonyms
- Bromoxynil Common Name
- Benzonitrile, 3,5-dibromo-4-hydroxy- Synonym
- 3,5-Dibromo-4-hydroxybenzonitrile Synonym
- Bromoxynil Synonym
- Broxynil Synonym
- 4-Hydroxy-3,5-dibromobenzonitrile Synonym
- Brominal Synonym
- 2,6-Dibromo-4-cyanophenol Synonym
- Labuctril Synonym
- 4-Cyano-2,6-dibromophenol Synonym
- Labuctril 25 Synonym
- Pardner Synonym
- Brominil Synonym
- Toplan Synonym
- ME 4 Brominal Synonym
- S 2132 Synonym
- Sabre Synonym
- 1-Cyano-3,5-dibromo-4-hydroxybenzene Synonym
- Emblem Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 276.91 g/mol | CAS Common Chemistry |
| 276.91499999999996 g/mol | RDKit | |
| 276.915 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Bromoxynil | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC(Br)=C(O)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H | CAS Common Chemistry |
| InChI Key | InChIKey=UPMXNNIRAGDFEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 194-195 °C | CAS Common Chemistry |
| Name | Bromoxynil | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 44.019999999999996 Ų | RDKit |
| 44.02 Ų | RDKit | |
| LogP | 2.78888 | RDKit |
| 2.7889 | RDKit | |
| Molar Refractivity | 48.22180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 274.85813791600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 276.91 g/mol. Edit any field — others recompute live.
