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Molecule
1-Phenylcyclopropanecarbonitrile
CAS: 935-44-4 · C10H9N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 935-44-4
- Molecular Formula
- C10H9N
- Molecular Mass
- 143.19 g/mol
Identifiers
CAS Registry Number
935-44-4
SMILES
N#CC1(c2ccccc2)CC1
InChI Key
ZHFURHRJUWYDKG-UHFFFAOYSA-N
InChI
InChI=1S/C10H9N/c11-8-10(6-7-10)9-4-2-1-3-5-9/h1-5H,6-7H2
Names and Synonyms
- 1-Phenylcyclopropanecarbonitrile Synonym
- Cyclopropanecarbonitrile, 1-phenyl- Synonym
- 1-Phenylcyclopropanecarbonitrile Synonym
- 1-Phenylcyclopropanenitrile Synonym
- 1-Phenyl-1-cyclopropanecarbonitrile Synonym
- 1-Phenylcyclopropyl cyanide Synonym
- 1-Cyano-1-phenylcyclopropane Synonym
- NSC 126430 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 143.19 g/mol | CAS Common Chemistry |
| 143.18899999999994 g/mol | RDKit | |
| 143.189 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0156 g/cm3 @ 4 °C | 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 |
| 2.2418 | RDKit | |
| Molar Refractivity | 42.96700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 143.073499288 g/mol | RDKit |
| Boiling Point | 98-100 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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100
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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 = 143.19 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H9N.
