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Molecule
1-Bromopropane
CAS: 106-94-5 · C3H7Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 106-94-5
- Molecular Formula
- C3H7Br
- Molecular Mass
- 122.99 g/mol
Identifiers
CAS Registry Number
106-94-5
SMILES
CCCBr
InChI Key
CYNYIHKIEHGYOZ-UHFFFAOYSA-N
InChI
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3
Names and Synonyms
- 1-Bromopropane Synonym
- Propane, 1-bromo- Synonym
- 1-Bromopropane Synonym
- Propyl bromide Synonym
- n-Propyl bromide Synonym
- Leksol Synonym
- Ascusol MC Synonym
- 1-Propyl bromide Synonym
- Drysolv Synonym
- 3-Bromopropane Synonym
- Abzol JG Synonym
- PS Cleaner Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.99 g/mol | CAS Common Chemistry |
| 122.993 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.353 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Bromopropane | CAS Common Chemistry |
| Canonical SMILES | BrCCC | CAS Common Chemistry |
| InChI | InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CYNYIHKIEHGYOZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -110 °C | CAS Common Chemistry |
| Name | 1-Bromopropane | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7913000000000001 | RDKit |
| 1.7913 | RDKit | |
| Molar Refractivity | 24.08499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 121.973112324 g/mol | RDKit |
| Boiling Point | 71 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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 = 122.99 g/mol; density = 1.350 g/mL. Edit any field — others recompute live.
