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Molecule
Benzenebutanenitrile
CAS: 2046-18-6 · C10H11N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2046-18-6
- Molecular Formula
- C10H11N
- Molecular Mass
- 145.20 g/mol
Identifiers
CAS Registry Number
2046-18-6
SMILES
N#CCCCc1ccccc1
InChI Key
ICMVGKQFVMTRLB-UHFFFAOYSA-N
InChI
InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
Names and Synonyms
- Benzenebutanenitrile Synonym
- Benzenebutanenitrile Synonym
- Butyronitrile, 4-phenyl- Synonym
- 4-Phenylbutyronitrile Synonym
- (3-Cyanopropyl)benzene Synonym
- 1-Cyano-3-phenylpropane Synonym
- 4-Phenylbutanenitrile Synonym
- γ-Phenylpropyl cyanide Synonym
- NSC 1853 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 145.20 g/mol | CAS Common Chemistry |
| 145.20499999999998 g/mol | RDKit | |
| 145.205 g/mol | RDKit | |
| Boiling Point | 97-99 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ICMVGKQFVMTRLB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenebutanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.5328800000000005 | RDKit |
| 2.5329 | RDKit | |
| Molar Refractivity | 44.99300000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 145.089149352 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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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 = 145.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11N.
