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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
Names and Synonyms:
6-Bromohexanamide
Hexanamide, 6-bromo-
6-Bromohexanamide
6-Bromocaproamide
NSC 277296
Identifiers:
SMILES:
N=C(O)CCCCCBr
InChI:
InChI=1S/C6H12BrNO/c7-5-3-1-2-4-6(8)9/h1-5H2,(H2,8,9)
Key Properties
Melting Point
92-93 °C
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 | 194.07 g/mol | CAS Common Chemistry |
| 194.072 g/mol | RDKit | |
| 193.010226104 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 |
| Molar Refractivity | 42.61750000000003 | RDKit |
