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Molecule
4-Cyanobenzophenone
CAS: 1503-49-7 · C14H9NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1503-49-7
- Molecular Formula
- C14H9NO
- Molecular Mass
- 207.23 g/mol
Identifiers
CAS Registry Number
1503-49-7
SMILES
N#Cc1ccc(C(=O)c2ccccc2)cc1
InChI Key
YSZWJJANSNFQMM-UHFFFAOYSA-N
InChI
InChI=1S/C14H9NO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H
Names and Synonyms
- 4-Cyanobenzophenone Systematic Name
- Benzonitrile, 4-benzoyl- Synonym
- Benzonitrile, p-benzoyl- Synonym
- 4-Benzoylbenzonitrile Synonym
- p-Cyanobenzophenone Synonym
- 4-Cyanobenzophenone Synonym
- p-Benzoylbenzonitrile Synonym
- p-Cyanophenyl phenyl ketone Synonym
- (4-Cyanophenyl)phenylmethanone Synonym
- 4-Cyanophenyl phenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 207.23 g/mol | CAS Common Chemistry |
| 207.23200000000003 g/mol | RDKit | |
| 207.232 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(C=C1)C(=O)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H9NO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H | CAS Common Chemistry |
| InChI Key | InChIKey=YSZWJJANSNFQMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 107-108 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 4-Cyanobenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 2.7892800000000006 | RDKit |
| 2.7893 | RDKit | |
| Molar Refractivity | 61.03150000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 207.068413908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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.
External Resources
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MW = 207.23 g/mol. Edit any field — others recompute live.
