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Molecule
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
Identifiers
CAS Registry Number
24964-64-5
SMILES
N#Cc1cccc(C=O)c1
InChI Key
HGZJJKZPPMFIBU-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H
Names and Synonyms
- 3-Cyanobenzaldehyde Systematic Name
- Benzonitrile, 3-formyl- Synonym
- Isophthalaldehydonitrile Synonym
- Benzaldehyde, m-cyano- Synonym
- 3-Formylbenzonitrile Synonym
- 3-Cyanobenzaldehyde Synonym
- m-Cyanobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 131.13 g/mol | CAS Common Chemistry |
| 131.134 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 |
| 1.3708 | RDKit | |
| Molar Refractivity | 36.54450000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 131.03711378 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 131.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO.
