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Molecule
2,5-Dibromo-3-Hexylthiophene
CAS: 116971-11-0 · C10H14Br2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 116971-11-0
- Molecular Formula
- C10H14Br2S
- Molecular Mass
- 326.10 g/mol
Identifiers
CAS Registry Number
116971-11-0
SMILES
CCCCCCc1cc(Br)sc1Br
InChI Key
NSYFIAVPXHGRSH-UHFFFAOYSA-N
InChI
InChI=1S/C10H14Br2S/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h7H,2-6H2,1H3
Names and Synonyms
- 2,5-Dibromo-3-Hexylthiophene Systematic Name
- Thiophene, 2,5-dibromo-3-hexyl- Synonym
- 2,5-Dibromo-3-hexylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 326.10 g/mol | CAS Common Chemistry |
| 326.097 g/mol | RDKit | |
| 327.983 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1SC(Br)=C(C1)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14Br2S/c1-2-3-4-5-6-8-7-9(11)13-10(8)12/h7H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NSYFIAVPXHGRSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dibromo-3-hexylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.395900000000003 | RDKit |
| 5.3959 | RDKit | |
| Molar Refractivity | 67.56500000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 323.91829564799997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 326.10 g/mol. Edit any field — others recompute live.
