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3,5-Dibromo-4-Methoxybenzonitrile
CAS: 3336-39-8 | C8H5Br2NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3336-39-8
Molecular Formula:
C8H5Br2NO
Molecular Mass:
290.94 g/mol
Names and Synonyms:
3,5-Dibromo-4-Methoxybenzonitrile
Benzonitrile, 3,5-dibromo-4-methoxy-
p-Anisonitrile, 3,5-dibromo-
3,5-Dibromo-4-methoxybenzonitrile
4-Methoxy-3,5-dibromobenzonitrile
Bromoxynil methyl
Identifiers:
SMILES:
COc1c(Br)cc(C#N)cc1Br
InChI:
InChI=1S/C8H5Br2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
Key Properties
Melting Point
119-120 °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 | 290.94 g/mol | CAS Common Chemistry |
| 290.942 g/mol | RDKit | |
| 288.87378798000003 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC(Br)=C(OC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5Br2NO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BUGMOVRSBPGSOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | 3,5-Dibromo-4-methoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 33.019999999999996 Ų | RDKit |
| LogP | 3.0918800000000006 | RDKit |
| Molar Refractivity | 53.109000000000016 | RDKit |
