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Molecule
3-(Thien-2-Yl)Benzoic Acid
CAS: 29886-63-3 · C11H8O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29886-63-3
- Molecular Formula
- C11H8O2S
- Molecular Mass
- 204.25 g/mol
Identifiers
CAS Registry Number
29886-63-3
SMILES
O=C(O)c1cccc(-c2cccs2)c1
InChI Key
SEIZFGIUKSSIJJ-UHFFFAOYSA-N
InChI
InChI=1S/C11H8O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13)
Names and Synonyms
- 3-(Thien-2-Yl)Benzoic Acid Synonym
- Benzoic acid, 3-(2-thienyl)- Synonym
- Benzoic acid, m-2-thienyl- Synonym
- 3-(2-Thienyl)benzoic acid Synonym
- 3-(Thien-2-yl)benzoic acid Synonym
- 3-Thiophen-2-yl-benzoic acid Synonym
- 3-Thiophen-2-ylbenzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.25 g/mol | CAS Common Chemistry |
| 293.077 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C1=CC=CC(=C1)C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8O2S/c12-11(13)9-4-1-3-8(7-9)10-5-2-6-14-10/h1-7H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=SEIZFGIUKSSIJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Thien-2-yl)benzoic 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 | 3.1133000000000006 | RDKit |
| 3.1133 | RDKit | |
| Molar Refractivity | 56.71430000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 204.024500496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 204.25 g/mol. Edit any field — others recompute live.
