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Molecule
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
Identifiers
CAS Registry Number
1131-09-5
SMILES
O=C(O)Cc1csc2ccccc12
InChI Key
VFZQJKXVHYZXMM-UHFFFAOYSA-N
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)
Names and Synonyms
- Benzo[B]Thiophene-3-Acetic Acid Common Name
- Benzo[b]thiophene-3-acetic acid Synonym
- 3-Benzo[b]thiopheneacetic acid Synonym
- 3-Benzo[b]thienylacetic acid Synonym
- 2-(Benzo[b]thiophen-3-yl)acetic acid Synonym
- Benzo[b]thiophen-3-ylacetic acid Synonym
- NSC 18875 Synonym
- NSC 93635 Synonym
- 1-Benzothiophene-3-acetic acid Synonym
- 3-Benzothiopheneacetic acid Synonym
- (Benzothien-3-yl)acetic acid Synonym
- 2-(1-Benzothiophen-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.24 g/mol | CAS Common Chemistry |
| 192.239 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 |
| 2.5284 | RDKit | |
| Molar Refractivity | 53.16480000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 192.024500496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 192.24 g/mol. Edit any field — others recompute live.
