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N-[(1S)-1-(4-Bromophenyl)Ethyl]Acetamide
CAS: 186296-23-1 | C10H12BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
186296-23-1
Molecular Formula:
C10H12BrNO
Molecular Mass:
242.12 g/mol
Names and Synonyms:
N-[(1S)-1-(4-Bromophenyl)Ethyl]Acetamide
Acetamide, N-[(1S)-1-(4-bromophenyl)ethyl]-
Acetamide, N-[1-(4-bromophenyl)ethyl]-, (S)-
N-[(1S)-1-(4-Bromophenyl)ethyl]acetamide
(S)-N-[1-(4-Bromophenyl)ethyl]acetamide
(S)-N-[1-(4-Bromophenyl)ethyl]ethanamide
Identifiers:
SMILES:
CC(O)=N[C@@H](C)c1ccc(Br)cc1
InChI:
InChI=1S/C10H12BrNO/c1-7(12-8(2)13)9-3-5-10(11)6-4-9/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1
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 | 242.12 g/mol | CAS Common Chemistry |
| 242.11599999999999 g/mol | RDKit | |
| 241.010226104 g/mol | RDKit | |
| Canonical SMILES | O=C(NC(C1=CC=C(Br)C=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12BrNO/c1-7(12-8(2)13)9-3-5-10(11)6-4-9/h3-7H,1-2H3,(H,12,13)/t7-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=DRRCKKJEBGEBGR-ZETCQYMHSA-N | CAS Common Chemistry |
| Name | N-[(1S)-1-(4-Bromophenyl)ethyl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.4865000000000013 | RDKit |
| Molar Refractivity | 58.29480000000003 | RDKit |
