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Molecule
5-Chlorobenzo[B]Thiophene-3-Acetic Acid
CAS: 17266-30-7 · C10H7ClO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17266-30-7
- Molecular Formula
- C10H7ClO2S
- Molecular Mass
- 226.68 g/mol
Identifiers
CAS Registry Number
17266-30-7
SMILES
O=C(O)Cc1csc2ccc(Cl)cc12
InChI Key
QQKKTOPRRGBBCT-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13)
Names and Synonyms
- 5-Chlorobenzo[B]Thiophene-3-Acetic Acid Synonym
- Benzo[b]thiophene-3-acetic acid, 5-chloro- Synonym
- 5-Chlorobenzo[b]thiophene-3-acetic acid Synonym
- 3-(5-Chlorobenzo[b]thienyl)acetic acid Synonym
- 2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid Synonym
- 5-Chlorothianaphthene-3-acetic acid Synonym
- [5-Chlorobenzothiophene-3-yl]acetic acid Synonym
- (5-Chlorobenzo[b]thiophen-3-yl)acetic acid Synonym
- 5-Chlorobenzo[b]thien-3-ylacetic acid Synonym
- 5-Chlorobenzothien-3-ylacetic acid Synonym
- 2-(5-Chloro-1-benzothiophen-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.68 g/mol | CAS Common Chemistry |
| 226.684 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CSC=2C=CC(Cl)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClO2S/c11-7-1-2-9-8(4-7)6(5-14-9)3-10(12)13/h1-2,4-5H,3H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QQKKTOPRRGBBCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Chlorobenzo[b]thiophene-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 3.181800000000001 | RDKit |
| 3.1818 | RDKit | |
| Molar Refractivity | 58.17480000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 225.985528144 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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200 ppm
180
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| 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 = 226.68 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7ClO2S.
