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6-Bromohexanenitrile
CAS: 6621-59-6 | C6H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6621-59-6
Molecular Formula:
C6H10BrN
Molecular Mass:
176.06 g/mol
Names and Synonyms:
6-Bromohexanenitrile
Hexanenitrile, 6-bromo-
6-Bromohexanenitrile
5-Bromopentyl cyanide
6-Bromohexanonitrile
6-Bromocapronitrile
NSC 59712
Identifiers:
SMILES:
N#CCCCCCBr
InChI:
InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2
Key Properties
Boiling Point
134.4 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.33 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 | 176.06 g/mol | CAS Common Chemistry |
| 176.05700000000002 g/mol | RDKit | |
| 174.99966142 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.328 g/cm3 @ Temp: 24 °C | CAS Common Chemistry | |
| Boiling Point | 134.4 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H10BrN/c7-5-3-1-2-4-6-8/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PHOSWLARCIBBJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromohexanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.465280000000001 | RDKit |
| Molar Refractivity | 37.87500000000001 | RDKit |
