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3-Bromo-4-Methoxybenzonitrile
CAS: 117572-79-9 | C8H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117572-79-9
Molecular Formula:
C8H6BrNO
Molecular Mass:
212.05 g/mol
Names and Synonyms:
3-Bromo-4-Methoxybenzonitrile
Benzonitrile, 3-bromo-4-methoxy-
3-Bromo-4-methoxybenzonitrile
3-Bromo-4-(methyloxy)benzonitrile
Identifiers:
SMILES:
COc1ccc(C#N)cc1Br
InChI:
InChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3
Key Properties
Melting Point
122 °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 | 212.05 g/mol | CAS Common Chemistry |
| 212.046 g/mol | RDKit | |
| 210.963275912 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrNO/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QHWZMDRKTYTPEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122 °C | CAS Common Chemistry |
| Name | 3-Bromo-4-methoxybenzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.3293800000000005 | RDKit |
| Molar Refractivity | 45.40900000000001 | RDKit |
