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Propane, 1-Bromo-3-Fluoro-
CAS: 352-91-0 | C3H6BrF
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
352-91-0
Molecular Formula:
C3H6BrF
Molecular Weight:
140.983 g/mol
Names and Synonyms:
Propane, 1-Bromo-3-Fluoro-
Propane, 1-bromo-3-fluoro-
1-Bromo-3-fluoropropane
3-Fluoropropyl bromide
1-Fluoro-3-bromopropane
3-Bromo-1-fluoropropane
3-Fluoro-1-bromopropane
Identifiers:
SMILES:
FCCCBr
InChI:
InChI=1S/C3H6BrF/c4-2-1-3-5/h1-3H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 140.98 g/mol | Legacy Database |
| density | 1.54 g/cm³ | Legacy Database |
| cas-boiling-point | 101.4 °C None | Legacy Database |
| cas-canonical-smile | FCCCBr None | Legacy Database |
| LogP | 1.7409000000000001 | RDKit |
| cas-density | 1.542 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6BrF/c4-2-1-3-5/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VNHWPVLQRKKKRY-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Propane, 1-bromo-3-fluoro- None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 140.983 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.963690512 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.385999999999992 | RDKit |
