Molecule
1-Bromobutane
CAS: 109-65-9 · C4H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 109-65-9
- Molecular Formula
- C4H9Br
- Molecular Mass
- 137.02 g/mol
Identifiers
CAS Registry Number
109-65-9
SMILES
CCCCBr
InChI Key
MPPPKRYCTPRNTB-UHFFFAOYSA-N
InChI
InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3
Names and Synonyms
- 1-Bromobutane Synonym
- Butane, 1-bromo- Synonym
- 1-Bromobutane Synonym
- Butyl bromide Synonym
- n-Butyl bromide Synonym
- 1-Butyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 137.02 g/mol | CAS Common Chemistry |
| 137.01999999999998 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.2686 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Bromobutane | CAS Common Chemistry |
| Canonical SMILES | BrCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MPPPKRYCTPRNTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -112 °C | CAS Common Chemistry |
| Name | Butyl bromide | CAS Common Chemistry |
| 1-Bromobutane | 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 | 2.1814 | RDKit |
| Molar Refractivity | 28.701999999999988 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 135.988762388 g/mol | RDKit |
| Boiling Point | 101.3 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
| 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
Convert
Quick conversion
MW = 137.02 g/mol; density = 1.270 g/mL. Edit any field — others recompute live.
Synthesis
Reactions involving this molecule
Curated and imported reactions where this compound appears as a reactant, catalyst, solvent, or product. Calc-ready entries open the Reaction Scale Calculator pre-anchored on this molecule at 10 mmol; the rest go to the procedure overview.
Related
Related molecules
Other compounds with formula C4H9Br.
