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Molecule
(5-Bromo-2-Thienyl)Phenylmethanone
CAS: 31161-46-3 · C11H7BrOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31161-46-3
- Molecular Formula
- C11H7BrOS
- Molecular Mass
- 267.15 g/mol
Identifiers
CAS Registry Number
31161-46-3
SMILES
O=C(c1ccccc1)c1ccc(Br)s1
InChI Key
DHPVOIIUHSEYJY-UHFFFAOYSA-N
InChI
InChI=1S/C11H7BrOS/c12-10-7-6-9(14-10)11(13)8-4-2-1-3-5-8/h1-7H
Names and Synonyms
- (5-Bromo-2-Thienyl)Phenylmethanone Synonym
- Methanone, (5-bromo-2-thienyl)phenyl- Synonym
- Ketone, 5-bromo-2-thienyl phenyl Synonym
- (5-Bromo-2-thienyl)phenylmethanone Synonym
- 2-Benzoyl-5-bromothiophene Synonym
- 5-Benzoyl-2-bromothiophene Synonym
- NSC 170817 Synonym
- 2-Bromo-5-benzoylthiophene Synonym
- (5-Bromothiophen-2-yl)-phenylmethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.15 g/mol | CAS Common Chemistry |
| 267.147 g/mol | RDKit | |
| 267.14 g/mol | chempirical lib | |
| 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 |
| 3.7416 | RDKit | |
| Molar Refractivity | 61.89350000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 265.940097944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 267.15 g/mol. Edit any field — others recompute live.
