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(5-Bromo-2-Thienyl)Phenylmethanone
CAS: 31161-46-3 | C11H7BrOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31161-46-3
Molecular Formula:
C11H7BrOS
Molecular Mass:
267.15 g/mol
Names and Synonyms:
(5-Bromo-2-Thienyl)Phenylmethanone
Methanone, (5-bromo-2-thienyl)phenyl-
Ketone, 5-bromo-2-thienyl phenyl
(5-Bromo-2-thienyl)phenylmethanone
2-Benzoyl-5-bromothiophene
5-Benzoyl-2-bromothiophene
NSC 170817
2-Bromo-5-benzoylthiophene
(5-Bromothiophen-2-yl)-phenylmethanone
Identifiers:
SMILES:
O=C(c1ccccc1)c1ccc(Br)s1
InChI:
InChI=1S/C11H7BrOS/c12-10-7-6-9(14-10)11(13)8-4-2-1-3-5-8/h1-7H
Key Properties
Melting Point
45-46 °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 | 267.15 g/mol | CAS Common Chemistry |
| 267.147 g/mol | RDKit | |
| 265.940097944 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1SC(Br)=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C11H7BrOS/c12-10-7-6-9(14-10)11(13)8-4-2-1-3-5-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=DHPVOIIUHSEYJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | (5-Bromo-2-thienyl)phenylmethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 3.741600000000001 | RDKit |
| Molar Refractivity | 61.89350000000002 | RDKit |
