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Molecule
2-Bromo-5-Chlorothiophene
CAS: 2873-18-9 · C4H2BrClS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2873-18-9
- Molecular Formula
- C4H2BrClS
- Molecular Mass
- 197.48 g/mol
Identifiers
CAS Registry Number
2873-18-9
SMILES
Clc1ccc(Br)s1
InChI Key
ZFAJPWYXLYGUJU-UHFFFAOYSA-N
InChI
InChI=1S/C4H2BrClS/c5-3-1-2-4(6)7-3/h1-2H
Names and Synonyms
- 2-Bromo-5-Chlorothiophene Systematic Name
- Thiophene, 2-bromo-5-chloro- Synonym
- 2-Bromo-5-chlorothiophene Synonym
- 5-Bromo-2-chlorothiophene Synonym
- 2-Chloro-5-bromothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | -20 °C | CAS Common Chemistry |
| Molecular Mass | 197.48 g/mol | CAS Common Chemistry |
| 197.48399999999998 g/mol | RDKit | |
| 197.484 g/mol | RDKit | |
| 197.474 g/mol | chempirical lib | |
| Density | 1.80 g/cm³ | CAS Common Chemistry |
| 1.803 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | ClC=1SC(Br)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H2BrClS/c5-3-1-2-4(6)7-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=ZFAJPWYXLYGUJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-chlorothiophene | 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 | 3.1639999999999997 | RDKit |
| 3.164 | RDKit | |
| Molar Refractivity | 37.029 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.874910844 g/mol | RDKit |
| Boiling Point | 69.5-70.0 °C @ 18 Torr | CAS Common Chemistry |
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 |
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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 = 197.48 g/mol; density = 1.800 g/mL. Edit any field — others recompute live.
