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Molecule
2-Bromobutane
CAS: 78-76-2 · C4H9Br
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 78-76-2
- Molecular Formula
- C4H9Br
- Molecular Mass
- 137.02 g/mol
Identifiers
CAS Registry Number
78-76-2
SMILES
CCC(C)Br
InChI Key
UPSXAPQYNGXVBF-UHFFFAOYSA-N
InChI
InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3
Names and Synonyms
- 2-Bromobutane Systematic Name
- Butane, 2-bromo- Synonym
- 2-Bromobutane Synonym
- sec-Butyl bromide Synonym
- Methylethylbromomethane Synonym
- 2-Butyl bromide Synonym
- (±)-sec-Butyl bromide Synonym
- (±)-2-Bromobutane Synonym
- NSC 8417 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 | 1.24 g/cm³ | CAS Common Chemistry |
| 1.2425 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Bromobutane | CAS Common Chemistry |
| Boiling Point | 91.2 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UPSXAPQYNGXVBF-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -112 °C | CAS Common Chemistry |
| Name | 2-Bromobutane | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 2.1798 | RDKit |
| Molar Refractivity | 28.67999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 135.988762388 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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MW = 137.02 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H9Br.
