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Molecule
Isocyanobenzene
CAS: 931-54-4 · C7H5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 931-54-4
- Molecular Formula
- C7H5N
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
931-54-4
SMILES
[C-]#[N+]c1ccccc1
InChI Key
RCIBIGQXGCBBCT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N/c1-8-7-5-3-2-4-6-7/h2-6H
Names and Synonyms
- Isocyanobenzene Synonym
- Benzene, isocyano- Synonym
- Phenyl isocyanide Synonym
- Isocyanobenzene Synonym
- Phenyl isonitrile Synonym
- Benzoisonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.12 g/mol | CAS Common Chemistry |
| 103.12399999999997 g/mol | RDKit | |
| 103.124 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 |
| 2.2374 | RDKit | |
| Molar Refractivity | 32.704 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 103.04219916 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 103.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N.
