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2-Bromopentane
CAS: 107-81-3 | C5H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-81-3
Molecular Formula:
C5H11Br
Molecular Mass:
151.05 g/mol
Names and Synonyms:
2-Bromopentane
Pentane, 2-bromo-
2-Bromopentane
2-Pentyl bromide
(±)-2-Bromopentane
NSC 7896
Identifiers:
SMILES:
CCCC(C)Br
InChI:
InChI=1S/C5H11Br/c1-3-4-5(2)6/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
117.4 °C
CAS Common Chemistry
Melting Point
-95.5 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.05 g/mol | CAS Common Chemistry |
| 151.047 g/mol | RDKit | |
| 150.004412452 g/mol | RDKit | |
| Boiling Point | 117.4 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Br/c1-3-4-5(2)6/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LGAJYTCRJPCZRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -95.5 °C | CAS Common Chemistry |
| Name | 2-Bromopentane | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.5699000000000005 | RDKit |
| Molar Refractivity | 33.29699999999999 | RDKit |
