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Molecule
5-Chlorobenzo[B]Thiophene-3-Acetonitrile
CAS: 23799-60-2 · C10H6ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 23799-60-2
- Molecular Formula
- C10H6ClNS
- Molecular Mass
- 207.68 g/mol
Identifiers
CAS Registry Number
23799-60-2
SMILES
N#CCc1csc2ccc(Cl)cc12
InChI Key
JTPXNKOVUOJIKL-UHFFFAOYSA-N
InChI
InChI=1S/C10H6ClNS/c11-8-1-2-10-9(5-8)7(3-4-12)6-13-10/h1-2,5-6H,3H2
Names and Synonyms
- 5-Chlorobenzo[B]Thiophene-3-Acetonitrile Systematic Name
- Benzo[b]thiophene-3-acetonitrile, 5-chloro- Synonym
- 5-Chlorobenzo[b]thiophene-3-acetonitrile Synonym
- 5-Chlorobenzothien-3-ylacetonitrile Synonym
- 2-(5-Chlorobenzo[b]thiophen-3-yl)acetonitrile Synonym
- 2-(5-Chloro-1-benzothiophen-3-yl)acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.68 g/mol | CAS Common Chemistry |
| 207.685 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 |
| 3.6208 | RDKit | |
| Molar Refractivity | 56.152000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 206.990947872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 207.68 g/mol. Edit any field — others recompute live.
