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3-Bromohexane
CAS: 3377-87-5 | C6H13Br
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3377-87-5
Molecular Formula:
C6H13Br
Molecular Mass:
165.07 g/mol
Names and Synonyms:
3-Bromohexane
Hexane, 3-bromo-
3-Bromohexane
Identifiers:
SMILES:
CCCC(Br)CC
InChI:
InChI=1S/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3
Key Properties
Boiling Point
142 °C
CAS Common Chemistry
Density
1.18 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 | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1799 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 142 °C | CAS Common Chemistry |
| Canonical SMILES | BrC(CC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H13Br/c1-3-5-6(7)4-2/h6H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IOZOJWNUKLCDML-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-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 | 2.960000000000001 | RDKit |
| Molar Refractivity | 37.914 | RDKit |
