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4-Cyanobenzophenone
CAS: 1503-49-7 | C14H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1503-49-7
Molecular Formula:
C14H9NO
Molecular Mass:
207.23 g/mol
Names and Synonyms:
4-Cyanobenzophenone
Benzonitrile, 4-benzoyl-
Benzonitrile, p-benzoyl-
4-Benzoylbenzonitrile
p-Cyanobenzophenone
4-Cyanobenzophenone
p-Benzoylbenzonitrile
p-Cyanophenyl phenyl ketone
(4-Cyanophenyl)phenylmethanone
4-Cyanophenyl phenyl ketone
Identifiers:
SMILES:
N#Cc1ccc(C(=O)c2ccccc2)cc1
InChI:
InChI=1S/C14H9NO/c15-10-11-6-8-13(9-7-11)14(16)12-4-2-1-3-5-12/h1-9H
Key Properties
Melting Point
107-108 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 207.23 g/mol | CAS Common Chemistry |
| 207.23200000000003 g/mol | RDKit | |
| 207.068413908 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 |
| Molar Refractivity | 61.03150000000003 | RDKit |
