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4-Cyanobenzaldehyde
CAS: 105-07-7 | C8H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
105-07-7
Molecular Formula:
C8H5NO
Molecular Mass:
131.13 g/mol
Names and Synonyms:
4-Cyanobenzaldehyde
Benzonitrile, 4-formyl-
Terephthalaldehydonitrile
Benzaldehyde, p-cyano-
4-Formylbenzonitrile
p-Cyanobenzaldehyde
4-Cyanobenzaldehyde
p-Formylbenzonitrile
p-Cyanobenzenecarboxaldehyde
NSC 5091
Identifiers:
SMILES:
N#Cc1ccc(C=O)cc1
InChI:
InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H
Key Properties
Boiling Point
133 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
100.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 | 131.13 g/mol | CAS Common Chemistry |
| 131.134 g/mol | RDKit | |
| 131.03711378 g/mol | RDKit | |
| Boiling Point | 133 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=C(C=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO/c9-5-7-1-3-8(6-10)4-2-7/h1-4,6H | CAS Common Chemistry |
| InChI Key | InChIKey=WZWIQYMTQZCSKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100.5 °C | CAS Common Chemistry |
| Name | 4-Cyanobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.86 Ų | RDKit |
| LogP | 1.37078 | RDKit |
| Molar Refractivity | 36.54450000000001 | RDKit |
