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7-Bromoheptanenitrile
CAS: 20965-27-9 | C7H12BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
20965-27-9
Molecular Formula:
C7H12BrN
Molecular Mass:
190.08 g/mol
Names and Synonyms:
7-Bromoheptanenitrile
Heptanenitrile, 7-bromo-
7-Bromoheptanenitrile
6-Cyanohexyl bromide
7-Bromoheptanonitrile
NSC 60131
Identifiers:
SMILES:
N#CCCCCCCBr
InChI:
InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2
Key Properties
Boiling Point
140-141 °C @ Press: 14 Torr
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 | 190.08 g/mol | CAS Common Chemistry |
| 190.084 g/mol | RDKit | |
| 189.015311484 g/mol | RDKit | |
| Boiling Point | 140-141 °C @ Press: 14 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HVVQSKCGHAPHMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 7-Bromoheptanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.855380000000001 | RDKit |
| Molar Refractivity | 42.49200000000002 | RDKit |
