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Molecule
NSC 60131
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
Identifiers
CAS Registry Number
20965-27-9
SMILES
N#CCCCCCCBr
InChI Key
HVVQSKCGHAPHMV-UHFFFAOYSA-N
InChI
InChI=1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2
Names and Synonyms
- NSC 60131 Synonym
- 7-Bromoheptanenitrile Synonym
- Heptanenitrile, 7-bromo- Synonym
- 7-Bromoheptanenitrile Synonym
- 6-Cyanohexyl bromide Synonym
- 7-Bromoheptanonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.08 g/mol | CAS Common Chemistry |
| 190.084 g/mol | RDKit | |
| 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 |
| 2.8554 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 42.49200000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 189.015311484 g/mol | RDKit |
| Boiling Point | 140-141 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 190.08 g/mol. Edit any field — others recompute live.
