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2-Benzoylthiophene
CAS: 135-00-2 | C11H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
135-00-2
Molecular Formula:
C11H8OS
Molecular Mass:
188.25 g/mol
Names and Synonyms:
2-Benzoylthiophene
Methanone, phenyl-2-thienyl-
Ketone, phenyl 2-thienyl
Phenyl-2-thienylmethanone
Phenyl 2-thienyl ketone
2-Benzoylthiophene
α-Benzoylthiophene
2-Thienyl phenyl ketone
Phenyl(2-thienyl)methanone
NSC 4502
Phenyl thiophene-2-yl ketone
Identifiers:
SMILES:
O=C(c1ccccc1)c1cccs1
InChI:
InChI=1S/C11H8OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8H
Key Properties
Boiling Point
300 °C
CAS Common Chemistry
Melting Point
56.5 °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 | 188.25 g/mol | CAS Common Chemistry |
| 188.251 g/mol | RDKit | |
| 188.029585876 g/mol | RDKit | |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1SC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H8OS/c12-11(10-7-4-8-13-10)9-5-2-1-3-6-9/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=DWYFUJJWTRPARQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 56.5 °C | CAS Common Chemistry |
| Name | 2-Benzoylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.9791000000000016 | RDKit |
| Molar Refractivity | 54.19350000000002 | RDKit |
