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Benzo[B]Thiophene-3-Acetic Acid
CAS: 1131-09-5 | C10H8O2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
1131-09-5
Molecular Formula:
C10H8O2S
Molecular Mass:
192.24 g/mol
Names and Synonyms:
Benzo[B]Thiophene-3-Acetic Acid
Benzo[b]thiophene-3-acetic acid
3-Benzo[b]thiopheneacetic acid
3-Benzo[b]thienylacetic acid
2-(Benzo[b]thiophen-3-yl)acetic acid
Benzo[b]thiophen-3-ylacetic acid
NSC 18875
NSC 93635
1-Benzothiophene-3-acetic acid
3-Benzothiopheneacetic acid
(Benzothien-3-yl)acetic acid
2-(1-Benzothiophen-3-yl)acetic acid
Identifiers:
SMILES:
O=C(O)Cc1csc2ccccc12
InChI:
InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12)
Key Properties
Melting Point
109 °C
CAS Common Chemistry
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 | 192.24 g/mol | CAS Common Chemistry |
| 192.239 g/mol | RDKit | |
| 192.024500496 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC1=CSC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8O2S/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6H,5H2,(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=VFZQJKXVHYZXMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | Benzo[b]thiophene-3-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.5284000000000013 | RDKit |
| Molar Refractivity | 53.16480000000002 | RDKit |
