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2-Thiophenecarbonitrile
CAS: 1003-31-2 | C5H3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1003-31-2
Molecular Formula:
C5H3NS
Molecular Mass:
109.15 g/mol
Names and Synonyms:
2-Thiophenecarbonitrile
2-Thiophenecarbonitrile
2-Cyanothiophene
2-Thienonitrile
2-Thienylcarbonitrile
Thiopheno-2-carbonitrile
2-Thiophenenitrile
Identifiers:
SMILES:
N#Cc1cccs1
InChI:
InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
Key Properties
Boiling Point
192 °C
CAS Common Chemistry
Melting Point
125-134 °C (decomp)
CAS Common Chemistry
Density
1.18 g/cm³
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 | 109.15 g/mol | CAS Common Chemistry |
| 109.15299999999999 g/mol | RDKit | |
| 108.998620096 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1800 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 192 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CUPOOAWTRIURFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-134 °C (decomp) | CAS Common Chemistry |
| Name | 2-Thiophenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.61978 | RDKit |
| Molar Refractivity | 29.033999999999995 | RDKit |
