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3-(Thien-2-Yl)Benzoic Acid
CAS: 29886-63-3 | C11H8O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29886-63-3
Molecular Formula:
C11H8O2S
Molecular Mass:
204.25 g/mol
Names and Synonyms:
3-(Thien-2-Yl)Benzoic Acid
Benzoic acid, 3-(2-thienyl)-
Benzoic acid, m-2-thienyl-
3-(2-Thienyl)benzoic acid
3-(Thien-2-yl)benzoic acid
3-Thiophen-2-yl-benzoic acid
3-Thiophen-2-ylbenzoic acid
Identifiers:
SMILES:
O=C(O)c1cccc(-c2cccs2)c1
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)
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 | 204.25 g/mol | CAS Common Chemistry |
| 204.024500496 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 56.71430000000002 | RDKit |
