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Molecule
Benzonitrile
CAS: 100-47-0 · C7H5N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-47-0
- Molecular Formula
- C7H5N
- Molecular Mass
- 103.12 g/mol
Identifiers
CAS Registry Number
100-47-0
SMILES
N#Cc1ccccc1
InChI Key
JFDZBHWFFUWGJE-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H
Names and Synonyms
- Benzonitrile Common Name
- Benzonitrile Synonym
- Benzene, cyano- Synonym
- Benzoic acid nitrile Synonym
- Cyanobenzene Synonym
- Phenyl cyanide Synonym
- Benzonitril Synonym
- Benzenenitrile Synonym
- NSC 8039 Synonym
- Benzenecarbonitrile 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 | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.010 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzonitrile | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=JFDZBHWFFUWGJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -13.1 °C | CAS Common Chemistry |
| Name | Benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.5582799999999999 | RDKit |
| 1.5583 | RDKit | |
| Molar Refractivity | 31.156999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 103.04219916 g/mol | RDKit |
| Boiling Point | 190.7 °C @ 760 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 = 103.12 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N.
