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Molecule
2-Bromo-5-Phenylthiophene
CAS: 29488-24-2 · C10H7BrS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29488-24-2
- Molecular Formula
- C10H7BrS
- Molecular Mass
- 239.14 g/mol
Identifiers
CAS Registry Number
29488-24-2
SMILES
Brc1ccc(-c2ccccc2)s1
InChI Key
RVCTZBRMQZWVDA-UHFFFAOYSA-N
InChI
InChI=1S/C10H7BrS/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H
Names and Synonyms
- 2-Bromo-5-Phenylthiophene Synonym
- Thiophene, 2-bromo-5-phenyl- Synonym
- 2-Bromo-5-phenylthiophene Synonym
- 5-Bromo-2-phenylthiophene Synonym
- 2-Phenyl-5-bromothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.14 g/mol | CAS Common Chemistry |
| 239.137 g/mol | RDKit | |
| 239.13 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1SC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7BrS/c11-10-7-6-9(12-10)8-4-2-1-3-5-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=RVCTZBRMQZWVDA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-phenylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.177600000000002 | RDKit |
| 4.1776 | RDKit | |
| Molar Refractivity | 57.45500000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 237.945183324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 239.14 g/mol. Edit any field — others recompute live.
