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Molecule
Propane, 1-Bromo-3-Isothiocyanato-
CAS: 2799-73-7 · C4H6BrNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2799-73-7
- Molecular Formula
- C4H6BrNS
- Molecular Mass
- 180.07 g/mol
Identifiers
CAS Registry Number
2799-73-7
SMILES
S=C=NCCCBr
InChI Key
RIUVKCFFZBZEHS-UHFFFAOYSA-N
InChI
InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2
Names and Synonyms
- Propane, 1-Bromo-3-Isothiocyanato- Systematic Name
- Propane, 1-bromo-3-isothiocyanato- Synonym
- Isothiocyanic acid, 3-bromopropyl ester Synonym
- 3-Bromopropyl isothiocyanate Synonym
- 1-Bromo-3-(isothiocyanato)propane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.07 g/mol | CAS Common Chemistry |
| 180.063 g/mol | chempirical lib | |
| Canonical SMILES | S=C=NCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RIUVKCFFZBZEHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propane, 1-bromo-3-isothiocyanato- | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 1.8742 | RDKit |
| Molar Refractivity | 38.30400000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 178.940432292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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 |
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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 = 180.07 g/mol. Edit any field — others recompute live.
