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5-Chlorobenzo[B]Thiophene-3-Acetic Acid
CAS: 17266-30-7 | C10H7ClO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17266-30-7
Molecular Formula:
C10H7ClO2S
Molecular Mass:
226.68 g/mol
Names and Synonyms:
5-Chlorobenzo[B]Thiophene-3-Acetic Acid
Benzo[b]thiophene-3-acetic acid, 5-chloro-
5-Chlorobenzo[b]thiophene-3-acetic acid
3-(5-Chlorobenzo[b]thienyl)acetic acid
2-(5-Chlorobenzo[b]thiophen-3-yl)acetic acid
5-Chlorothianaphthene-3-acetic acid
[5-Chlorobenzothiophene-3-yl]acetic acid
(5-Chlorobenzo[b]thiophen-3-yl)acetic acid
5-Chlorobenzo[b]thien-3-ylacetic acid
5-Chlorobenzothien-3-ylacetic acid
2-(5-Chloro-1-benzothiophen-3-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1csc2ccc(Cl)cc12
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)
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 |
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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 | 226.68 g/mol | CAS Common Chemistry |
| 226.684 g/mol | RDKit | |
| 225.985528144 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 |
| Molar Refractivity | 58.17480000000001 | RDKit |
