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1-Phenylcyclopropanecarbonitrile
CAS: 935-44-4 | C10H9N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
935-44-4
Molecular Formula:
C10H9N
Molecular Mass:
143.19 g/mol
Names and Synonyms:
1-Phenylcyclopropanecarbonitrile
Cyclopropanecarbonitrile, 1-phenyl-
1-Phenylcyclopropanecarbonitrile
1-Phenylcyclopropanenitrile
1-Phenyl-1-cyclopropanecarbonitrile
1-Phenylcyclopropyl cyanide
1-Cyano-1-phenylcyclopropane
NSC 126430
Identifiers:
SMILES:
N#CC1(c2ccccc2)CC1
InChI:
InChI=1S/C10H9N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-7H2
Key Properties
Boiling Point
98-100 °C @ Press: 1 Torr
CAS Common Chemistry
Density
1.02 g/cm³
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 | 143.19 g/mol | CAS Common Chemistry |
| 143.18899999999994 g/mol | RDKit | |
| 143.073499288 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0156 g/cm3 @ Temp: 4 °C | CAS Common Chemistry | |
| Boiling Point | 98-100 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1(C=2C=CC=CC2)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H9N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZHFURHRJUWYDKG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Phenylcyclopropanecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.2417800000000003 | RDKit |
| Molar Refractivity | 42.96700000000003 | RDKit |
