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1-Bromopentane
CAS: 110-53-2 | C5H11Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-53-2
Molecular Formula:
C5H11Br
Molecular Mass:
151.05 g/mol
Names and Synonyms:
1-Bromopentane
Pentane, 1-bromo-
1-Bromopentane
n-Amyl bromide
n-Pentyl bromide
Amyl bromide
Pentyl bromide
1-Pentyl bromide
NSC 7895
Identifiers:
SMILES:
CCCCCBr
InChI:
InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3
Key Properties
Boiling Point
129.8 °C
CAS Common Chemistry
Melting Point
-95 °C
CAS Common Chemistry
Density
1.24 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 |
| 151.047 g/mol | RDKit | |
| 150.004412452 g/mol | RDKit | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.24264 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 129.8 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YZWKKMVJZFACSU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -95 °C | CAS Common Chemistry |
| Name | 1-Bromopentane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.5715000000000012 | RDKit |
| Molar Refractivity | 33.31899999999999 | RDKit |
