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Molecule
N-[(1S)-1-(4-Bromophenyl)Ethyl]Acetamide
CAS: 186296-23-1 · C10H12BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 186296-23-1
- Molecular Formula
- C10H12BrNO
- Molecular Mass
- 242.12 g/mol
Identifiers
CAS Registry Number
186296-23-1
SMILES
CC(O)=N[C@@H](C)c1ccc(Br)cc1
InChI Key
DRRCKKJEBGEBGR-ZETCQYMHSA-N
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
Names and Synonyms
- N-[(1S)-1-(4-Bromophenyl)Ethyl]Acetamide Common Name
- N-[(1S)-1-(4-Bromophenyl)ethyl]acetamide Synonym
- Acetamide, N-[(1S)-1-(4-bromophenyl)ethyl]- Synonym
- Acetamide, N-[1-(4-bromophenyl)ethyl]-, (S)- Synonym
- (S)-N-[1-(4-Bromophenyl)ethyl]acetamide Synonym
- (S)-N-[1-(4-Bromophenyl)ethyl]ethanamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.12 g/mol | CAS Common Chemistry |
| 242.11599999999999 g/mol | RDKit | |
| 242.116 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 |
| 3.4865 | RDKit | |
| Molar Refractivity | 58.29480000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 241.010226104 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 242.12 g/mol. Edit any field — others recompute live.
