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Molecule
N-(2-Bromophenyl)Acetamide
CAS: 614-76-6 · C8H8BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 614-76-6
- Molecular Formula
- C8H8BrNO
- Molecular Mass
- 214.06 g/mol
Identifiers
CAS Registry Number
614-76-6
SMILES
CC(O)=Nc1ccccc1Br
InChI Key
VOBKUOHHOWQHFZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11)
Names and Synonyms
- N-(2-Bromophenyl)Acetamide Common Name
- Acetamide, N-(2-bromophenyl)- Synonym
- Acetanilide, 2′-bromo- Synonym
- N-(2-Bromophenyl)acetamide Synonym
- 2′-Bromoacetanilide Synonym
- o-Bromoacetanilide Synonym
- 2-Bromo-N-acetylaniline Synonym
- N-Acetyl-2-bromoaniline Synonym
- 2-(Acetylamino)bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.06 g/mol | CAS Common Chemistry |
| 214.06199999999995 g/mol | RDKit | |
| 214.062 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8BrNO/c1-6(11)10-8-5-3-2-4-7(8)9/h2-5H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VOBKUOHHOWQHFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 95-97 °C | CAS Common Chemistry |
| Name | N-(2-Bromophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 3.0570000000000013 | RDKit |
| 3.057 | RDKit | |
| Molar Refractivity | 49.53980000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 212.978925976 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 214.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8BrNO.
