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Molecule
Propane, 1-Bromo-3-Fluoro-
CAS: 352-91-0 · C3H6BrF
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 352-91-0
- Molecular Formula
- C3H6BrF
- Molecular Mass
- 140.98 g/mol
Identifiers
CAS Registry Number
352-91-0
SMILES
FCCCBr
InChI Key
VNHWPVLQRKKKRY-UHFFFAOYSA-N
InChI
InChI=1S/C3H6BrF/c4-2-1-3-5/h1-3H2
Names and Synonyms
- Propane, 1-Bromo-3-Fluoro- Synonym
- Propane, 1-bromo-3-fluoro- Synonym
- 1-Bromo-3-fluoropropane Synonym
- 3-Fluoropropyl bromide Synonym
- 1-Fluoro-3-bromopropane Synonym
- 3-Bromo-1-fluoropropane Synonym
- 3-Fluoro-1-bromopropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.98 g/mol | CAS Common Chemistry |
| 140.983 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.542 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 101.4 °C | CAS Common Chemistry |
| Canonical SMILES | FCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H6BrF/c4-2-1-3-5/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VNHWPVLQRKKKRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Propane, 1-bromo-3-fluoro- | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7409000000000001 | RDKit |
| 1.7409 | RDKit | |
| Molar Refractivity | 24.385999999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 139.963690512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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 = 140.98 g/mol; density = 1.540 g/mL. Edit any field — others recompute live.
