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5-Chlorobenzo[B]Thiophene-3-Acetonitrile
CAS: 23799-60-2 | C10H6ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23799-60-2
Molecular Formula:
C10H6ClNS
Molecular Mass:
207.68 g/mol
Names and Synonyms:
5-Chlorobenzo[B]Thiophene-3-Acetonitrile
Benzo[b]thiophene-3-acetonitrile, 5-chloro-
5-Chlorobenzo[b]thiophene-3-acetonitrile
5-Chlorobenzothien-3-ylacetonitrile
2-(5-Chlorobenzo[b]thiophen-3-yl)acetonitrile
2-(5-Chloro-1-benzothiophen-3-yl)acetonitrile
Identifiers:
SMILES:
N#CCc1csc2ccc(Cl)cc12
InChI:
InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
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 | 207.68 g/mol | CAS Common Chemistry |
| 207.685 g/mol | RDKit | |
| 206.990947872 g/mol | RDKit | |
| Canonical SMILES | N#CCC1=CSC=2C=CC(Cl)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JTPXNKOVUOJIKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chlorobenzo[b]thiophene-3-acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.6207800000000008 | RDKit |
| Molar Refractivity | 56.152000000000015 | RDKit |
