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4-(4-Bromo-3-Formylphenoxy)Benzonitrile
CAS: 906673-54-9 | C14H8BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
906673-54-9
Molecular Formula:
C14H8BrNO2
Molecular Mass:
302.13 g/mol
Names and Synonyms:
4-(4-Bromo-3-Formylphenoxy)Benzonitrile
Benzonitrile, 4-(4-bromo-3-formylphenoxy)-
4-(4-Bromo-3-formylphenoxy)benzonitrile
Identifiers:
SMILES:
N#Cc1ccc(Oc2ccc(Br)c(C=O)c2)cc1
InChI:
InChI=1S/C14H8BrNO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,9H
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 | 302.13 g/mol | CAS Common Chemistry |
| 302.127 g/mol | RDKit | |
| 300.973840596 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(OC2=CC=C(Br)C(C=O)=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C14H8BrNO2/c15-14-6-5-13(7-11(14)9-17)18-12-3-1-10(8-16)2-4-12/h1-7,9H | CAS Common Chemistry |
| InChI Key | InChIKey=IEHZPKWXBVTRRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(4-Bromo-3-formylphenoxy)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.089999999999996 Ų | RDKit |
| LogP | 3.925580000000002 | RDKit |
| Molar Refractivity | 70.76050000000002 | RDKit |
