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Molecule
4-Cyanophenyl Isocyanate
CAS: 40465-45-0 · C8H4N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40465-45-0
- Molecular Formula
- C8H4N2O
- Molecular Mass
- 144.13 g/mol
Identifiers
CAS Registry Number
40465-45-0
SMILES
N#Cc1ccc(N=C=O)cc1
InChI Key
TVSXDZNUTPLDKY-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H
Names and Synonyms
- 4-Cyanophenyl Isocyanate Systematic Name
- Benzonitrile, 4-isocyanato- Synonym
- 4-Isocyanatobenzonitrile Synonym
- 4-Cyanophenyl isocyanate Synonym
- p-Cyanophenyl isocyanate Synonym
- 4-Cyano-isocyanatobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.13 g/mol | CAS Common Chemistry |
| 144.133 g/mol | RDKit | |
| Canonical SMILES | N#CC1=CC=C(N=C=O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2O/c9-5-7-1-3-8(4-2-7)10-6-11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=TVSXDZNUTPLDKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102-102.5 °C | CAS Common Chemistry |
| Name | 4-Cyanophenyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 53.22 Ų | RDKit |
| LogP | 1.52558 | RDKit |
| 1.5256 | RDKit | |
| Molar Refractivity | 38.938500000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 144.032362748 g/mol | RDKit |
| Boiling Point | 129-132 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 144.13 g/mol. Edit any field — others recompute live.
