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Molecule
1-Bromo-4-Fluoro-2-Isothiocyanatobenzene
CAS: 175205-35-3 · C7H3BrFNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 175205-35-3
- Molecular Formula
- C7H3BrFNS
- Molecular Mass
- 232.08 g/mol
Identifiers
CAS Registry Number
175205-35-3
SMILES
Fc1ccc(Br)c(N=C=S)c1
InChI Key
LPYALAIWRFVCHN-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrFNS/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H
Names and Synonyms
- 1-Bromo-4-Fluoro-2-Isothiocyanatobenzene Synonym
- Benzene, 1-bromo-4-fluoro-2-isothiocyanato- Synonym
- 1-Bromo-4-fluoro-2-isothiocyanatobenzene Synonym
- 2-Bromo-5-fluorophenyl isothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 232.08 g/mol | CAS Common Chemistry |
| 232.077 g/mol | RDKit | |
| 232.07 g/mol | chempirical lib | |
| Canonical SMILES | FC1=CC=C(Br)C(N=C=S)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrFNS/c8-6-2-1-5(9)3-7(6)10-4-11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=LPYALAIWRFVCHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-4-fluoro-2-isothiocyanatobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 3.3225000000000016 | RDKit |
| 3.3225 | RDKit | |
| Molar Refractivity | 48.78600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 230.915360416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 232.08 g/mol. Edit any field — others recompute live.
