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3-Bromo-2-Thiophenecarbonitrile
CAS: 18791-98-5 | C5H2BrNS
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
18791-98-5
Molecular Formula:
C5H2BrNS
Molecular Mass:
188.05 g/mol
Names and Synonyms:
3-Bromo-2-Thiophenecarbonitrile
2-Thiophenecarbonitrile, 3-bromo-
3-Bromo-2-thiophenecarbonitrile
3-Bromo-2-cyanothiophene
2-Cyano-3-bromothiophene
Identifiers:
SMILES:
N#Cc1sccc1Br
InChI:
InChI=1S/C5H2BrNS/c6-4-1-2-8-5(4)3-7/h1-2H
Key Properties
Melting Point
50 °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 | 188.05 g/mol | CAS Common Chemistry |
| 188.04899999999998 g/mol | RDKit | |
| 186.909132164 g/mol | RDKit | |
| Canonical SMILES | N#CC=1SC=CC1Br | CAS Common Chemistry |
| InChI | InChI=1S/C5H2BrNS/c6-4-1-2-8-5(4)3-7/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=RNIRKEQGYHHNSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50 °C | CAS Common Chemistry |
| Name | 3-Bromo-2-thiophenecarbonitrile | 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 |
