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2-Bromobutane
CAS: 78-76-2 | C4H9Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-76-2
Molecular Formula:
C4H9Br
Molecular Weight:
137.01999999999998 g/mol
Names and Synonyms:
2-Bromobutane
Butane, 2-bromo-
NSC 8417
(±)-2-Bromobutane
(±)-sec-Butyl bromide
2-Butyl bromide
Methylethylbromomethane
sec-Butyl bromide
2-Bromobutane
Identifiers:
SMILES:
CCC(C)Br
InChI:
InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3
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 | 137.02 g/mol | Legacy Database |
| density | 1.24 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/2-Bromobutane None | Legacy Database |
| cas-boiling-point | 91.2 °C None | Legacy Database |
| cas-canonical-smile | BrC(C)CC None | Legacy Database |
| cas-density | 1.2425 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=UPSXAPQYNGXVBF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -112 °C None | Legacy Database |
| cas-name | 2-Bromobutane None | Legacy Database |
| wikipedia-name | 2-Bromobutane None | Legacy Database |
| LogP | 2.1798 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 137.01999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.988762388 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 | 1 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 | 28.67999999999999 | RDKit |
