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Molecule
2-Bromo-3-Methylthiophene
CAS: 14282-76-9 · C5H5BrS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14282-76-9
- Molecular Formula
- C5H5BrS
- Molecular Mass
- 177.07 g/mol
Identifiers
CAS Registry Number
14282-76-9
SMILES
Cc1ccsc1Br
InChI Key
YYJBWYBULYUKMR-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrS/c1-4-2-3-7-5(4)6/h2-3H,1H3
Names and Synonyms
- 2-Bromo-3-Methylthiophene Systematic Name
- Thiophene, 2-bromo-3-methyl- Synonym
- 2-Bromo-3-methylthiophene Synonym
- 5-Bromo-4-methylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.07 g/mol | CAS Common Chemistry |
| 177.066 g/mol | RDKit | |
| Density | 1.57 g/cm³ | CAS Common Chemistry |
| 1.571 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 176 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1SC=CC1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrS/c1-4-2-3-7-5(4)6/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YYJBWYBULYUKMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 2-Bromo-3-methylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.819020000000001 | RDKit |
| 2.819 | RDKit | |
| Molar Refractivity | 36.75600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 175.92953326 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| 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 = 177.07 g/mol; density = 1.570 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5BrS.
