Back to Search
3-Bromopentane
CAS: 1809-10-5 | C5H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1809-10-5
Molecular Formula:
C5H11Br
Molecular Mass:
151.05 g/mol
Names and Synonyms:
3-Bromopentane
Pentane, 3-bromo-
3-Bromopentane
3-Pentyl bromide
Identifiers:
SMILES:
CCC(Br)CC
InChI:
InChI=1S/C5H11Br/c1-3-5(6)4-2/h5H,3-4H2,1-2H3
Key Properties
Boiling Point
118.6 °C
CAS Common Chemistry
Melting Point
-126.2 °C
CAS Common Chemistry
Density
1.22 g/cm³
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 |
| 151.04699999999997 g/mol | RDKit | |
| 150.004412452 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2171 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 118.6 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Br/c1-3-5(6)4-2/h5H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VTOQFOCYBTVOJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -126.2 °C | CAS Common Chemistry |
| Name | 3-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 |
