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Bromoxynil
CAS: 1689-84-5 | C7H3Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1689-84-5
Molecular Formula:
C7H3Br2NO
Molecular Mass:
276.91 g/mol
Names and Synonyms:
Bromoxynil
Benzonitrile, 3,5-dibromo-4-hydroxy-
3,5-Dibromo-4-hydroxybenzonitrile
Bromoxynil
Broxynil
4-Hydroxy-3,5-dibromobenzonitrile
Brominal
2,6-Dibromo-4-cyanophenol
Labuctril
4-Cyano-2,6-dibromophenol
Labuctril 25
Pardner
Brominil
Toplan
ME 4 Brominal
S 2132
Sabre
1-Cyano-3,5-dibromo-4-hydroxybenzene
Emblem
Identifiers:
SMILES:
N#Cc1cc(Br)c(O)c(Br)c1
InChI:
InChI=1S/C7H3Br2NO/c8-5-1-4(3-10)2-6(9)7(5)11/h1-2,11H
Key Properties
Melting Point
194-195 °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 |
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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 | 276.91 g/mol | CAS Common Chemistry |
| 276.91499999999996 g/mol | RDKit | |
| 274.85813791600003 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 |
| LogP | 2.78888 | RDKit |
| Molar Refractivity | 48.22180000000001 | RDKit |
