Back to Search
2-Bromohexane
CAS: 3377-86-4 | C6H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3377-86-4
Molecular Formula:
C6H13Br
Molecular Mass:
165.07 g/mol
Names and Synonyms:
2-Bromohexane
Hexane, 2-bromo-
2-Bromohexane
2-Hexyl bromide
(±)-2-Bromohexane
1-Methylpentan-1-yl bromide
Identifiers:
SMILES:
CCCCC(C)Br
InChI:
InChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3
Key Properties
Boiling Point
144 °C
CAS Common Chemistry
Density
1.16 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 | 165.07 g/mol | CAS Common Chemistry |
| 165.07399999999998 g/mol | RDKit | |
| 164.020062516 g/mol | RDKit | |
| Density | 1.16 g/cm³ | CAS Common Chemistry |
| 1.1564 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Bromohexane | CAS Common Chemistry |
| Boiling Point | 144 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13Br/c1-3-4-5-6(2)7/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NEBYCXAKZCQWAW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromohexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 2.9600000000000017 | RDKit |
| Molar Refractivity | 37.914 | RDKit |
