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Molecule
5-Chloro-3-Methylbenzo[B]Thiophene
CAS: 19404-18-3 · C9H7ClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19404-18-3
- Molecular Formula
- C9H7ClS
- Molecular Mass
- 182.68 g/mol
Identifiers
CAS Registry Number
19404-18-3
SMILES
Cc1csc2ccc(Cl)cc12
InChI Key
UWDQVEPXORTQFO-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3
Names and Synonyms
- 5-Chloro-3-Methylbenzo[B]Thiophene Systematic Name
- Benzo[b]thiophene, 5-chloro-3-methyl- Synonym
- 5-Chloro-3-methylbenzo[b]thiophene Synonym
- 5-Chloro-3-methylbenzothiophene Synonym
- NSC 248678 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 182.68 g/mol | CAS Common Chemistry |
| 182.67499999999998 g/mol | RDKit | |
| 182.675 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2SC=C(C2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H7ClS/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UWDQVEPXORTQFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chloro-3-methylbenzo[b]thiophene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.863120000000001 | RDKit |
| 3.8631 | RDKit | |
| Molar Refractivity | 51.57200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 181.995698904 g/mol | RDKit |
| Boiling Point | 92-93 °C @ 0.3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 182.68 g/mol. Edit any field — others recompute live.
