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3-Cyanobenzaldehyde
CAS: 24964-64-5 | C8H5NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
24964-64-5
Molecular Formula:
C8H5NO
Molecular Mass:
131.13 g/mol
Names and Synonyms:
3-Cyanobenzaldehyde
Benzonitrile, 3-formyl-
Isophthalaldehydonitrile
Benzaldehyde, m-cyano-
3-Formylbenzonitrile
3-Cyanobenzaldehyde
m-Cyanobenzaldehyde
Identifiers:
SMILES:
N#Cc1cccc(C=O)c1
InChI:
InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
Key Properties
Boiling Point
210 °C
CAS Common Chemistry
Melting Point
76.5 °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 | 210 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC=CC(C=O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H | CAS Common Chemistry |
| InChI Key | InChIKey=HGZJJKZPPMFIBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 76.5 °C | CAS Common Chemistry |
| Name | 3-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 |
