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Molecule
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
Identifiers
CAS Registry Number
18791-98-5
SMILES
N#Cc1sccc1Br
InChI Key
RNIRKEQGYHHNSE-UHFFFAOYSA-N
InChI
InChI=1S/C5H2BrNS/c6-4-1-2-8-5(4)3-7/h1-2H
Names and Synonyms
- 3-Bromo-2-Thiophenecarbonitrile Systematic Name
- 2-Thiophenecarbonitrile, 3-bromo- Synonym
- 3-Bromo-2-thiophenecarbonitrile Synonym
- 3-Bromo-2-cyanothiophene Synonym
- 2-Cyano-3-bromothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.05 g/mol | CAS Common Chemistry |
| 188.04899999999998 g/mol | RDKit | |
| 188.049 g/mol | RDKit | |
| 189.935 g/mol | chempirical lib | |
| 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 |
| 2.3823 | RDKit | |
| Molar Refractivity | 36.73400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 186.909132164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 188.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H2BrNS.
