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Molecule
6-Bromohexanamide
CAS: 57817-55-7 · C6H12BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57817-55-7
- Molecular Formula
- C6H12BrNO
- Molecular Mass
- 194.07 g/mol
Identifiers
CAS Registry Number
57817-55-7
SMILES
N=C(O)CCCCCBr
InChI Key
LGCGXHIRLZORQA-UHFFFAOYSA-N
InChI
InChI=1S/C6H12BrNO/c7-5-3-1-2-4-6(8)9/h1-5H2,(H2,8,9)
Names and Synonyms
- 6-Bromohexanamide Systematic Name
- Hexanamide, 6-bromo- Synonym
- 6-Bromohexanamide Synonym
- 6-Bromocaproamide Synonym
- NSC 277296 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.07 g/mol | CAS Common Chemistry |
| 194.072 g/mol | RDKit | |
| Canonical SMILES | O=C(N)CCCCCBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H12BrNO/c7-5-3-1-2-4-6(8)9/h1-5H2,(H2,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=LGCGXHIRLZORQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-93 °C | CAS Common Chemistry |
| Name | 6-Bromohexanamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.08 Ų | RDKit |
| LogP | 2.4769700000000006 | RDKit |
| 2.477 | RDKit | |
| 2.4 | chempirical lib | |
| Molar Refractivity | 42.61750000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 193.010226104 g/mol | RDKit |
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
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140
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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.
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MW = 194.07 g/mol. Edit any field — others recompute live.
