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Isocyanobenzene
CAS: 931-54-4 | C7H5N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
931-54-4
Molecular Formula:
C7H5N
Molecular Mass:
103.12 g/mol
Names and Synonyms:
Isocyanobenzene
Benzene, isocyano-
Phenyl isocyanide
Isocyanobenzene
Phenyl isonitrile
Benzoisonitrile
Identifiers:
SMILES:
[C-]#[N+]c1ccccc1
InChI:
InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H
Key Properties
Boiling Point
50.5 °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 | 103.12 g/mol | CAS Common Chemistry |
| 103.12399999999997 g/mol | RDKit | |
| 103.04219916 g/mol | RDKit | |
| Boiling Point | 50.5 °C | CAS Common Chemistry |
| Canonical SMILES | [C-]#[N+]C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H | CAS Common Chemistry |
| InChI Key | InChIKey=RCIBIGQXGCBBCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Isocyanobenzene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 4.36 Ų | RDKit |
| LogP | 2.2373899999999995 | RDKit |
| Molar Refractivity | 32.704 | RDKit |
