Back to Search
4-Bromo-2-Cyanothiophene
CAS: 18791-99-6 | C5H2BrNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18791-99-6
Molecular Formula:
C5H2BrNS
Molecular Mass:
188.05 g/mol
Names and Synonyms:
4-Bromo-2-Cyanothiophene
2-Thiophenecarbonitrile, 4-bromo-
4-Bromo-2-thiophenecarbonitrile
4-Bromo-2-cyanothiophene
2-Cyano-4-bromothiophene
3-Bromo-5-cyanothiophene
Identifiers:
SMILES:
N#Cc1cc(Br)cs1
InChI:
InChI=1S/C5H2BrNS/c6-4-1-5(2-7)8-3-4/h1,3H
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 | 188.05 g/mol | CAS Common Chemistry |
| 188.049 g/mol | RDKit | |
| 186.909132164 g/mol | RDKit | |
| Canonical SMILES | N#CC=1SC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H2BrNS/c6-4-1-5(2-7)8-3-4/h1,3H | CAS Common Chemistry |
| InChI Key | InChIKey=DJYVXBJLHPKUKS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-cyanothiophene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.3822800000000006 | RDKit |
| Molar Refractivity | 36.73400000000001 | RDKit |
