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Benzenebutanenitrile
CAS: 2046-18-6 | C10H11N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2046-18-6
Molecular Formula:
C10H11N
Molecular Mass:
145.20 g/mol
Names and Synonyms:
Benzenebutanenitrile
Benzenebutanenitrile
Butyronitrile, 4-phenyl-
4-Phenylbutyronitrile
(3-Cyanopropyl)benzene
1-Cyano-3-phenylpropane
4-Phenylbutanenitrile
γ-Phenylpropyl cyanide
NSC 1853
Identifiers:
SMILES:
N#CCCCc1ccccc1
InChI:
InChI=1S/C10H11N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8H2
Key Properties
Boiling Point
97-99 °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 | 145.20 g/mol | CAS Common Chemistry |
| 145.20499999999998 g/mol | RDKit | |
| 145.089149352 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 |
| Molar Refractivity | 44.99300000000003 | RDKit |
