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Molecule
4-Cyanophenacyl Bromide
CAS: 20099-89-2 · C9H6BrNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20099-89-2
- Molecular Formula
- C9H6BrNO
- Molecular Mass
- 224.06 g/mol
Identifiers
CAS Registry Number
20099-89-2
SMILES
N#Cc1ccc(C(=O)CBr)cc1
InChI Key
LJANCPRIUMHGJE-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
Names and Synonyms
- 4-Cyanophenacyl Bromide Systematic Name
- Benzonitrile, 4-(2-bromoacetyl)- Synonym
- Benzonitrile, p-(bromoacetyl)- Synonym
- Benzonitrile, 4-(bromoacetyl)- Synonym
- 4-(2-Bromoacetyl)benzonitrile Synonym
- α-Bromo-4-cyanoacetophenone Synonym
- p-Cyanophenacyl bromide Synonym
- p-Cyano-α-bromoacetophenone Synonym
- p-Cyano-ω-bromoacetophenone Synonym
- 4-(Bromoacetyl)benzonitrile Synonym
- 4-Cyanophenacyl bromide Synonym
- 2-Bromo-4′-cyanoacetophenone Synonym
- 2-Bromo-p-cyanoacetophenone Synonym
- 4-(2′-Bromoacetyl)benzonitrile Synonym
- NSC 157569 Synonym
- 2-Bromo-1-(4-cyanophenyl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.06 g/mol | CAS Common Chemistry |
| 224.057 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(=O)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LJANCPRIUMHGJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 92-94 °C | CAS Common Chemistry |
| Name | 4-Cyanophenacyl bromide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 2.1358800000000002 | RDKit |
| 2.1359 | RDKit | |
| Molar Refractivity | 49.281500000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 222.963275912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 224.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrNO.
