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1-Bromohexane
CAS: 111-25-1 | C6H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-25-1
Molecular Formula:
C6H13Br
Molecular Mass:
165.07 g/mol
Names and Synonyms:
1-Bromohexane
Hexane, 1-bromo-
1-Bromohexane
Hexyl bromide
n-Hexyl bromide
1-Hexylbromide
1-Hexane bromide
NSC 71206
Identifiers:
SMILES:
CCCCCCBr
InChI:
InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3
Key Properties
Boiling Point
155.3 °C
CAS Common Chemistry
Melting Point
-84.7 °C
CAS Common Chemistry
Density
1.19 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 |
| 165.074 g/mol | RDKit | |
| 164.020062516 g/mol | RDKit | |
| Density | 1.19 g/cm³ | CAS Common Chemistry |
| 1.1852 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/1-Bromohexane | CAS Common Chemistry |
| Boiling Point | 155.3 °C | CAS Common Chemistry |
| Canonical SMILES | BrCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13Br/c1-2-3-4-5-6-7/h2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MNDIARAMWBIKFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -84.7 °C | CAS Common Chemistry |
| Name | 1-Bromohexane | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9616000000000016 | RDKit |
| Molar Refractivity | 37.936 | RDKit |
